Relevant bibliographies by topics / Hamiltonian Calculations

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Hamiltonian Calculations'

Author: Grafiati
Published: 7 September 2023

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Journal articles on the topic "Hamiltonian Calculations"

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Rai, S., A. Biswas, and B. Mukherjee. "Nuclear structure of low-lying states in 60,62,64,66Zn — A shell model description." International Journal of Modern Physics E 25, no. 11 (November 2016): 1650099. http://dx.doi.org/10.1142/s0218301316500993.

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Shell model calculation has been performed for even–even [Formula: see text]Zn using NuShellX code in [Formula: see text] model space with two different effective Hamiltonians, viz. JUN45 and jj44b. The low-lying structure is studied up to angular momentum, [Formula: see text] = 10[Formula: see text] by calculating level energies, reduced transition probabilities, occupation numbers, lifetimes, and quadrupole moments. The results of the calculations are compared with the available experimental data. It is observed that the inclusion of 1[Formula: see text] orbital in the model space is essential to understand nuclear structure in these isotopes. Shell model calculation with an improved set of effective Hamiltonian parameters and inclusion of [Formula: see text] orbital in the model space are necessary in order to produce finer agreement with the experimental observations.
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Elyseeva, Julia. "The Oscillation Numbers and the Abramov Method of Spectral Counting for Linear Hamiltonian Systems." EPJ Web of Conferences 248 (2021): 01002. http://dx.doi.org/10.1051/epjconf/202124801002.

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In this paper we consider linear Hamiltonian differential systems which depend in general nonlinearly on the spectral parameter and with Dirichlet boundary conditions. For the Hamiltonian problems we do not assume any controllability and strict normality assumptions which guarantee that the classical eigenvalues of the problems are isolated. We also omit the Legendre condition for their Hamiltonians. We show that the Abramov method of spectral counting can be modified for the more general case of finite eigenvalues of the Hamiltonian problems and then the constructive ideas of the Abramov method can be used for stable calculations of the oscillation numbers and finite eigenvalues of the Hamiltonian problems.
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Coraggio, L., A. Covello, A. Gargano, and N. Itaco. "Core polarization and modern realistic shell-model Hamiltonians." International Journal of Modern Physics E 26, no. 01n02 (January 2017): 1740006. http://dx.doi.org/10.1142/s0218301317400067.

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The understanding of the convergence properties of the shell-model effective Hamiltonian, within the framework of the many-body perturbation theory, is a long-standing problem. The infinite summation of a certain class of diagrams, the so-called “bubble diagrams,” may be provided calculating the Kirson–Babu–Brown induced interaction, and provides a valid instrument to study whether or not the finite summation of the perturbative series is well-grounded. Here, we perform an application of the calculation of the Kirson–Babu–Brown induced interaction to derive the shell-model effective Hamiltonian for [Formula: see text]-shell nuclei starting from a modern nucleon–nucleon potential, obtained by way of the chiral perturbation theory. The outcome of our calculation is compared with a standard calculation of the shell-model Hamiltonian, where the core-polarization effects are calculated only up to third-order in perturbation theory. The results of the two calculations are very close to each other, evidencing that the perturbative approach to the derivation of the shell-model Hamiltonian is still a valid tool for nuclear structure studies.
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Polley, Kritanjan, and Roger F. Loring. "Two-dimensional vibronic spectroscopy with semiclassical thermofield dynamics." Journal of Chemical Physics 156, no. 12 (March 28, 2022): 124108. http://dx.doi.org/10.1063/5.0083868.

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Thermofield dynamics is an exactly correct formulation of quantum mechanics at finite temperature in which a wavefunction is governed by an effective temperature-dependent quantum Hamiltonian. The optimized mean trajectory (OMT) approximation allows the calculation of spectroscopic response functions from trajectories produced by the classical limit of a mapping Hamiltonian that includes physical nuclear degrees of freedom and other effective degrees of freedom representing discrete vibronic states. Here, we develop a thermofield OMT (TF-OMT) approach in which the OMT procedure is applied to a temperature-dependent classical Hamiltonian determined from the thermofield-transformed quantum mapping Hamiltonian. Initial conditions for bath nuclear degrees of freedom are sampled from a zero-temperature distribution. Calculations of two-dimensional electronic spectra and two-dimensional vibrational–electronic spectra are performed for models that include excitonically coupled electronic states. The TF-OMT calculations agree very closely with the corresponding OMT results, which, in turn, represent well benchmark calculations with the hierarchical equations of motion method.
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Tuszyński, J. A., and J. M. Dixon. "A Quantum Field Theoretical Analysis of Spin-Half Metamagnetism." International Journal of Modern Physics B 11, no. 12 (May 20, 1997): 1445–62. http://dx.doi.org/10.1142/s0217979297000733.

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A number of metallic compounds such as FeRh, Mn3GaC , and FeCl2 exhibit the interesting property of metamagnetism, i.e. the presence of order–order magnetic-phase transitions. The microscopic Hamiltonian that is commonly used to describe this class of system is of Heisenberg type with competing exchange interactions between the nearest- and next-nearest neighbours. Starting from this quantum Hamiltonian, through several transformations, it is possible to obtain an effective second-quantized Hamiltonian which has a two-body interaction term. A recent method of analyzing such Hamiltonians is then applied based on exact calculations for the corresponding nonlinear equation of motion. This is followed by quantization about the classical solutions. Stability conditions imposed on the classical solutions agree with earlier results.
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MARTIN, RICHARD M. "Derivation of Models for the Interacting Electrons in Cu-O Superconductors." International Journal of Modern Physics C 02, no. 01 (March 1991): 105–14. http://dx.doi.org/10.1142/s0129183191000111.

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Key questions for theory of high temperature superconductors involve the nature of the electronic system: the minimum essential Hamiltonian and the low energy states of such Hamiltonians. To attempt to answer these questions we are carrying out studies using constrained density functional (CDF) methods to identify the relevant electronic states and realistic values of the parameters, combined with exact calculations on the reduced model Hamiltonians. The CDF calculations lead to a 3-band Hubbard model for Cu-O planes with parameters in general agreement with high energy spectroscopies and low energy magnetic excitations. We describe a modified Lanczos method to carry out large many-body calculations and give a representative result, where we find the spectra are described by the 1-band Hubbard model in regimes which imply spin interactions beyond the usual Heisenberg form.
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Seke, J., A. V. Soldatov, and N. N. Bogolubov. "Novel Technique for Quantum-Mechanical Eigenstate and Eigenvalue Calculations based on Seke's Self-Consistent Projection-Operator Method." Modern Physics Letters B 11, no. 06 (March 10, 1997): 245–58. http://dx.doi.org/10.1142/s0217984997000311.

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Seke's self-consistent projection-operator method has been developed for deriving non-Markovian equations of motion for probability amplitudes of a relevant set of state vectors. This method, in a Born-like approximation, leads automatically to an Hamiltonian restricted to a subspace and thus enables the construction of effective Hamiltonians. In the present paper, in order to explain the efficiency of Seke's method in particular applications, its algebraic operator structure is analyzed and a new successive approximation technique for the calculation of eigenstates and eigenvalues of an arbitrary quantum-mechanical system is developed. Unlike most perturbative techniques, in the present case each order of the approximation determines its own effective (approximating) Hamiltonian ensuring self-consistency and formal exactness of all results in the corresponding approximation order.
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Li, Yanting, Gediminas Gaigalas, Wenxian Li, Chongyang Chen, and Per Jönsson. "Fine-Tuning of Atomic Energies in Relativistic Multiconfiguration Calculations." Atoms 11, no. 4 (April 8, 2023): 70. http://dx.doi.org/10.3390/atoms11040070.

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Ab initio calculations sometimes do not reproduce the experimentally observed energy separations at a high enough accuracy. Fine-tuning of diagonal elements of the Hamiltonian matrix is a process which seeks to ensure that calculated energy separations of the states that mix are in agreement with experiment. The process gives more accurate measures of the mixing than can be obtained in ab initio calculations. Fine-tuning requires the Hamiltonian matrix to be diagonally dominant, which is generally not the case for calculations based on jj-coupled configuration state functions. We show that this problem can be circumvented by a method that transforms the Hamiltonian in jj-coupling to a Hamiltonian in LSJ-coupling for which fine-tuning applies. The fine-tuned matrix is then transformed back to a Hamiltonian in jj-coupling. The implementation of the method into the General Relativistic Atomic Structure Package is described and test runs to validate the program operations are reported. The new method is applied to the computation of the 2s21S0−2s2p1,3P1 transitions in C III and to the computation of Rydberg transitions in B I, for which the 2s2p22S1/2 perturber enters the 2s2ns2S1/2 series. Improved convergence patterns and results are found compared with ab initio calculations.
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S. Almeida, Nuno M., Timothé R. L. Melin, Sasha C. North, Bradley K. Welch, and Angela K. Wilson. "Ab initio composite strategies and multireference approaches for lanthanide sulfides and selenides." Journal of Chemical Physics 157, no. 2 (July 14, 2022): 024105. http://dx.doi.org/10.1063/5.0094367.

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The f-block ab initio correlation consistent composite approach was used to predict the dissociation energies of lanthanide sulfides and selenides. Geometry optimizations were carried out using density functional theory and coupled cluster singles, doubles, and perturbative triples with one- and two-component Hamiltonians. For the two-component calculations, relativistic effects were accounted for by utilizing a third-order Douglas–Kroll–Hess Hamiltonian. Spin–orbit coupling was addressed with the Breit–Pauli Hamiltonian within a multireference configuration interaction approach. The state averaged complete active space self-consistent field wavefunctions obtained for the spin–orbit coupling energies were used to assign the ground states of diatomics, and several diagnostics were used to ascertain the multireference character of the molecules.
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Xia, Rongxin, Teng Bian, and Sabre Kais. "Electronic Structure Calculations and the Ising Hamiltonian." Journal of Physical Chemistry B 122, no. 13 (November 3, 2017): 3384–95. http://dx.doi.org/10.1021/acs.jpcb.7b10371.

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Dissertations / Theses on the topic "Hamiltonian Calculations"

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Negodaev, Igor. "The calculation of the thermal dependency of the magnetic susceptibility in extended systems with ab initio electronic structure parameters." Doctoral thesis, Universitat Rovira i Virgili, 2011. http://hdl.handle.net/10803/31934.

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La tesi estudia l'acoblament magnètic en sistemes de diferent dimensionalitat amb mètodes multireferencials. L’objectiu principal del treball és calcular propietats macroscòpiques, com la dependència de la susceptibilitat magnètica amb la temperatura, a partir de la constant d'intercanvi magnètic calculada, J. Aquest paràmetre microscòpic quantifica la interacció magnètica entre dos centres i es pot extreure per ajust de la corba de susceptibilitat experimental en sistemes finits però això no és possible en sistemes magnètics infinits com cadenes o capes 2D. L’estratègia del treball és calcular J en petits clusters i simular els sistemes estesos utilitzant aquesta J en l’Hamiltonià de Heisenberg en models de 8 a 16 centres. Amb l’espectre obtingut es construeixen les corbes de dependència tèrmica de la susceptibilitat magnètica que, comparades amb les experimentals, donen la possibilitat de quantificar les interaccions magnètiques dels materials estudiats a nivell microscòpic. S'han estudiat diferents tipus de sistemes estesos com cadenes i xarxes hexagonals, on els centres magnètics són ions de metalls de transició.
The thesis studies the magnetic coupling in systems of different dimensionality, by using multireference methods. The aim of the work is to determine macroscopic properties such as the thermal dependency of magnetic susceptibility, from the calculated magnetic exchange constant J. This microscopic parameter quantifies the magnetic interaction between two magnetic sites and can be extracted from the experimental susceptibility curve in finite systems. However this extraction is not possible in extended magnetic systems such as chains or 2D-layers. The strategy followed consists in calculating J in small clusters and in simulating the extended systems by introducing the calculated J in the Heisenberg Hamiltonian of 8 to 16 site models. From the spectrum, the thermal dependency of the magnetic susceptibility is the calculated. When compared to the experimental one, this curve gives a quantification of the magnetic interactions of the studied materials at the microscopic level. We have studied different types of extended systems such as chains and hexagonal lattices, where the magnetic sites are transition metal ions.
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Bielefeld, Susanne. "Calculating scalar mesons from a light cone Hamiltonian in QCD." [S.l. : s.n.], 2000. http://deposit.ddb.de/cgi-bin/dokserv?idn=961521767.

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Albrecht, David. "Simulation par éléments finis à partir de calculs ab-initio du comportement ferroélectrique." Phd thesis, Ecole Centrale Paris, 2010. http://tel.archives-ouvertes.fr/tel-00545426.

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Les propriétés des matériaux ferroélectriques proviennent principalement de l'influencedes conditions aux limites et des déformations sur la polarisation. Cette influence est encoreplus grande à de petites échelles ou des structures particulières de la polarisation apparaissent,comme les vortex dans les cubes quantiques ou des structures en rayures dans lescouches minces. Pour le calcul, à très basses échelles, de telles structures de polarisation, lesHamiltonien effectifs, basés sur les calculs ab-initio sont les plus utilisés. Parallèlement Lesmodèles continus sont préconisés à plus grandes échelles. Néanmoins, il n'existe pas de lienentre ces deux modèles. Le but de cette thèse est alors de construire une approche permettantde relier ces deux modèles et par cela même ces différentes échelles.Notre modèle se base sur un Hamiltonien effectif écrit pour le titanate de baryum enfonction de la polarisation et des déformations. Cet Hamiltonien est reformulé de façon àdécrire un milieu continu. Les difficultés de cette reformulation proviennent des interactionsnon locales. Le résultat est alors un système d'équations aux dérivées partielles, décrivantl'équilibre et les conditions aux limites. La température est ensuite introduite de façon effectivedans les coefficients de ces équations. Notre modèle ressemble fortement aux modèlesde Landau.Une telle approche est appliquée dans les cubes quantiques et les couches minces óu l'organisationdes domaines dépend de la taille. Les résultats montrent l'implication de la méthodedes éléments finis sur la précision. La formation de vortex dans les cubes quantiquesest bien reproduite. L'agencement en domaines de polarisation alternée dans les couchesminces est elle aussi bien reproduite pour les couches minces. De plus en augmentant l'épaisseurde ces couches minces, la périodicité de cet agencement alterné est modifié, comportementdécrit par la loi de Kittel qui est ici calculée et comparée aux résultats expérimentaux.
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Allen, Brent Harvey. "A Hamiltonian light-front approach to the calculation of the Physical Spectrum in Quantum Field Theory /." The Ohio State University, 2000. http://rave.ohiolink.edu/etdc/view?acc_num=osu1488190595941129.

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Shukla, Shaleen. "Calculation of Nuclear Level Densities Near the Drip Lines." Ohio University / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1209754262.

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Conte, Riccardo. "A dynamical approach to the calculation of thermal reaction rate constants." Doctoral thesis, Scuola Normale Superiore, 2008. http://hdl.handle.net/11384/85794.

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Maurice, Rémi. "Zero-field anisotropic spin hamiltonians in first-Row transition metal complexes : theory, models and applications." Doctoral thesis, Universitat Rovira i Virgili, 2011. http://hdl.handle.net/10803/37363.

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Aquest treball presenta l’estudi teòric de l’anisotropia magnètica en complexos de metalls de transició, combinant esquemes de càlcul multiconfiguracionals relativistes amb derivacions analítiques basades en la teoria del camp del lligand, el que permet racionalitzar a través de conceptes senzills els resultats quantitatius obtinguts i interpretar les propietats estudiades. Es desenvolupa primer una metodologia per extreure els paràmetres d’anisotropia en complexos mononuclears de metalls de transició. El mètode es basa en assignar els resultats d’un càlcul ab initio d’alt nivell a un Hamiltonià model mitjançant la teoria d’Hamiltonians efectius. Aquesta metodologia s’aplica a complexos de Ni(II), Co(II) i Mn(III) i es comprova que és aplicable de forma general a complexos mononuclears. S’estén després la metodologia a complexos binuclears, pels quals l’Hamiltonià model usualment utilitzat té una base menys rigorosa. L’Hamiltonià efectiu obtingut per un complex binuclear de Ni(II) introdueix una nova parametrització amb termes addicionals de les interaccions anisotròpiques en sistemes polinuclears. Es tracta d’un procediment universal que proporciona valors precisos i a més és capaç de contrastar la consistència interna dels Hamiltonians models existents. Per racionalitzar les correlacions magnetoestructurals dels paràmetres d’anisotropia en complexos de Ni(II) i Mn(III), es descriuen els mecanismes electrònics bàsics en base a consideracions de la teoria del camp del lligand. Aquest procediment proporciona regles senzilles per augmentar l’anisotropia, que poden ser aplicades en el disseny de nous materials. Finalment, s’estudien les interaccions anisotròpiques simètriques i antisimètriques en compostos binuclears de Cu(II), interaccions de gran importància per explicar les propietats d’alguns materials d’interès tecnològic. Les interaccions antisimètriques s’extreuen a partir de càlculs ab initio d’estructura electrònica per primer cop en aquest treball. Es concentra l’atenció d’aquesta part en dos sistemes: el conegut complex binuclear de Cu(II) amb quatre ponts acetat, i l’òxid de coure en el que recentment s’ha evidenciat una fase ferroelèctrica.
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Bastardis, Roland. "Dérivations et extractions de hamiltoniens modèles pour l'étude de composés à propriétés électroniques remarquables." Toulouse 3, 2007. http://thesesups.ups-tlse.fr/82/.

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L'objectif de cette thèse est d'identifier les mécanismes microscopiques responsables des propriétés macroscopiques de quelques composés magnétiques moléculaires et cristallins. Une première partie est consacrée aux méthodes ab initio explicitement corrélées permettant l'étude de ces composés. Nous proposons une méthode originale pour introduire les effets de la polarisation dynamique par une série de calculs SCF contraints. Dans un second temps, nous montrons comment la méthode des fragments immergés combinée à la théorie des hamiltoniens effectifs permet d'extraire de façon rationnelle et contrôlée des hamiltoniens modèles susceptibles de reproduire les propriétés macroscopiques. Nous nous intéressons tout d'abord aux déviations isotropes des hamiltoniens de Heisenberg pour lesquelles nous proposons un nouveau hamiltonien incluant un opérateur à trois corps susceptible de changer les propriétés collectives. Le chapitre suivant compare les capacités des hamiltoniens de double échange, de Heisenberg, et de Hubbard à reproduire la physico-chimie des manganites dopés. Il est démontré que la physique d'un hamiltonien de Hubbard est contenue dans les hamiltoniens plus simples de double échange et de Heisenberg, dans le cas d'un dimère de Mn ponté par un oxygène, et que les expressions des énergies obtenues avec ces deux derniers hamiltoniens sont équivalentes. Enfin, nous montrons que seul un hamiltonien de double échange, tenant compte à la fois des états non-Hund et d'une contribution antiferromagnétique de type Heisenberg, décrit correctement la physique de ces composés
The goal of this thesis is to identify the microscopic mechanisms responsible for the macroscopic of molecular and crystalline magnetic compounds. A first part is devoted to the explicitly correlated ab initio methods allowing the study of such compounds. We propose an original method to introduce the dynamical polarization effects though a series of constrained SCF calculations. Then we show how the embedded cluster method combined with the effective Hamiltonian theory makes possible the rational and controlled extraction of model Hamiltonians likely to reproduce the macroscopic properties. We are interested in the isotropic deviations from Heisenberg behavior and propose a new Hamiltonian including a three-body operator susceptible to change the collective properties. The following chapter compares the capabilities of the double exchange, Heisenberg and Hubbard Hamiltonians to reproduce the chemical physics of doped-manganites. It is shown that the physics of a Hubbard Hamiltonian is contained in the simpler double exchange and Heisenberg Hamiltonians, in the case of a Mn dimer bridged by an oxygen, and that the energy expressions obtained from these last two Hamiltonians are analytically identical. Finally, we show that only a double exchange Hamiltonian, taking account both non-Hund state effects and a Heisenberg antiferromagnetic contribution, accurately describes the microscopic physics of these compounds
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Storey, Marianne. "Effect of disorder on the melting phase transition." Thesis, Imperial College London, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.322000.

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Kauch, Małgorzata. "Calculations of nuclear spin-spin coupling constants in metaloorganic compounds." Doctoral thesis, 2017. https://depotuw.ceon.pl/handle/item/2173.

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In this doctoral dissertation I discussed in details the influence of structural factors on the spin-spin coupling constants in several types of organometallic compounds. In Chapter 8, the influence of various factors on the spin-spin coupling constants 1J (15N, 109Ag), 2J (15N, 15N) and J (109Ag; 109Ag) in the artificial DNA-helix intercalated with silver cations were investigated. Chapter 9. contains the results of the modeling of 1J (113Cd, 1H) and 1J (199Hg; 1H) coupling constants in the mercury- or cadmium-substituted rubredoxin molecule. The influence of methodological and structural factors on the spin-spin coupling constants J(1H; 2D) and J(1H; 31P) in the iridium complexes IrH3X(PY3)2 (where X = Cl2, CO, NO; Y = H, CH3, iPr, -Ph) has been discussed in Chapter 10. The next part of the work contains the research complementary to those from Chapter 10 – the subject of research has been extended to metal complexes other than iridium (osmium, rhodium, ruthenium). The description of the research is preceded by a description of the motivation of the research topic and a concise theoretical introduction. The results of my research are followed by the summary, the list of my publications and the bibliography.
W prezentowanej rozprawie doktorskiej szczegółowo omówiłam wpływ czynników strukturalnych na stałe sprzężenia spinowo-spinowego w kilku rodzajach związków metaloorganicznych. W rozdziale 8. pracy zbadany został wpływ różnych czynników na stałe sprzężenia spinowo-spinowego 1J(15N;109Ag), 2J(15N;15N) oraz J(109Ag;109Ag) występujących w sztucznej helisie DNA interkalowanej kationami srebra. Rozdział 9. zawiera opracowanie wyników modelowania stałych sprzężenia 1J(113Cd;1H) oraz 1J(199Hg;1H) w cząsteczce rubredoksyny podstawionej rtęcią lub kadmem. Następnie opisano wpływ czynników metodologicznych oraz strukturalnych na stałe sprzężenia spinowo-spinowego J(1H;2D) oraz J(1H;31P) w kompleksach irydu IrH3X(PY3)2, gdzie X= Cl2, CO, NO; Y= H, CH3, iPr, -Ph (rozdział 10.). Kolejna część pracy jest rozszerzeniem badań z poprzedniego rozdziału na kompleksy metali innych niż iryd (osm, rod, ruten). Opis przeprowadzonych badań poprzedzony został opisem motywacji do podjęcia tej tematyki badawczej oraz zwięzłym wstępem teoretycznym. Następnie przedstawione zostały wyniki badań własnych, podsumowanie, lista publikacji własnych autora oraz spis bibliografii.
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Books on the topic "Hamiltonian Calculations"

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Baker, John David. Model Hamiltonians for the calculation of atomic and molecular spectroscopy. 1991.

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Vurgaftman, Igor, Matthew P. Lumb, and Jerry R. Meyer. Bands and Photons in III-V Semiconductor Quantum Structures. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780198767275.001.0001.

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Semiconductor quantum structures are at the core of many photonic devices such as lasers, photodetectors, solar cells etc. To appreciate why they are such a good fit to these devices, we must understand the basic features of their band structure and how they interact with incident light. This book takes the reader from the very basics of III-V semiconductors (some preparation in quantum mechanics and electromagnetism is helpful) and shows how seemingly obscure results such as detailed forms of the Hamiltonian, optical transition strengths, and recombination mechanisms follow. The reader does not need to consult other references to fully understand the material, although a few handpicked sources are listed for those who would like to deepen their knowledge further. Connections to the properties of novel materials such as graphene and transition metal dichalcogenides are pointed out, to help prepare the reader for contributing at the forefront of research. The book also supplies a complete, up-to-date database of the band parameters that enter into the calculations, along with tables of optical constants and interpolation schemes for alloys. From these foundations, the book goes on to derive the characteristics of photonic semiconductor devices (with a focus on the mid-infrared) using the same principles of building all concepts from the ground up, explaining all derivations in detail, giving quantitative examples, and laying out dimensional arguments whenever they can help the reader’s understanding. A substantial fraction of the material in this book has not appeared in print anywhere else, including journal publications.
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Stafström, Sven, and Mikael Unge. Disorder-induced electron localization in molecular-based materials. Edited by A. V. Narlikar and Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.25.

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This article examines disorder-induced electron localization in molecular-based materials, using DNA and pentacene molecular crystals as examples. In DNA, the disorder is intrinsic and strong, resulting in very short localization lengths. The pentacene crystal, on the other hand, is intrinsically homogeneous and the disorder is extrinsic and weak, which makes a metal–insulator transition (MIT) possible. After providing an overview of carbon-based materials for electronic applications, the article explains the methodology for calculating the localization properties of a DNA double strand and a pentacene molecular crystal, namely Hamiltonian, transfer matrix, and finite-size scaling. It also discusses the results, which show a substantial increase in the localization length of the electronic state with correlated disorder as compared to the case of uncorrelated disorder.
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Carlip, Steven. General Relativity. Oxford University Press, 2019. http://dx.doi.org/10.1093/oso/9780198822158.001.0001.

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This work is a short textbook on general relativity and gravitation, aimed at readers with a broad range of interests in physics, from cosmology to gravitational radiation to high energy physics to condensed matter theory. It is an introductory text, but it has also been written as a jumping-off point for readers who plan to study more specialized topics. As a textbook, it is designed to be usable in a one-quarter course (about 25 hours of instruction), and should be suitable for both graduate students and advanced undergraduates. The pedagogical approach is “physics first”: readers move very quickly to the calculation of observational predictions, and only return to the mathematical foundations after the physics is established. The book is mathematically correct—even nonspecialists need to know some differential geometry to be able to read papers—but informal. In addition to the “standard” topics covered by most introductory textbooks, it contains short introductions to more advanced topics: for instance, why field equations are second order, how to treat gravitational energy, what is required for a Hamiltonian formulation of general relativity. A concluding chapter discusses directions for further study, from mathematical relativity to experimental tests to quantum gravity.
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Book chapters on the topic "Hamiltonian Calculations"

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Wang, Cai-Zhuang, Wen-Cai Lu, Yong-Xin Yao, Ju Li, Sidney Yip, and Kai-Ming Ho. "Tight-binding Hamiltonian from first-principles calculations." In Lecture Notes in Computational Science and Engineering, 81–95. Dordrecht: Springer Netherlands, 2008. http://dx.doi.org/10.1007/978-1-4020-9741-6_8.

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Gunnarsson, O. "Model Hamiltonian Parameters from Ab Initio Calculations." In Springer Proceedings in Physics, 95–104. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-77154-5_18.

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Dyall, Kenneth G. "Matrix Approximations to the Dirac Hamiltonian for Molecular Calculations." In Theoretical Chemistry and Physics of Heavy and Superheavy Elements, 325–47. Dordrecht: Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-017-0105-1_8.

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Neese, Frank. "Spin-Hamiltonian Parameters from First Principle Calculations: Theory and Application." In High Resolution EPR, 175–229. New York, NY: Springer New York, 2009. http://dx.doi.org/10.1007/978-0-387-84856-3_5.

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Nieuwpoort, W. C., P. J. C. Aerts, and L. Visscher. "Molecular Electronic Structure Calculations Based on the Dirac-Coulomb-(Breit) Hamiltonian." In Relativistic and Electron Correlation Effects in Molecules and Solids, 59–70. Boston, MA: Springer US, 1994. http://dx.doi.org/10.1007/978-1-4899-1340-1_3.

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Escande, Dominique F., Holger Kantz, Roberto Livi, and Stefano Ruffo. "Gibbsian Check of the Validity of Gibbsian Calculation through Dynamical Observables." In Hamiltonian Mechanics, 131–38. Boston, MA: Springer US, 1994. http://dx.doi.org/10.1007/978-1-4899-0964-0_10.

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Hubac, Ivan, Michal Svrcek, E. Alan Salter, Carlos Sosa, and Rodney J. Bartlett. "Partitioning of the Vibrational-Electronic Hamiltonian. Ab Initio Correlated Calculations of the First Vibronic Transitions for Some Simple Molecules." In Lecture Notes in Chemistry, 95–124. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989. http://dx.doi.org/10.1007/978-3-642-93424-7_5.

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Pauncz, Ruben. "Calculation of the Hamiltonian Matrix." In The Construction of Spin Eigenfunctions, 109–37. Boston, MA: Springer US, 2000. http://dx.doi.org/10.1007/978-1-4615-4291-9_9.

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Lushington, Gerald H. "The Effective Spin Hamiltonian Concept from a Quantum Chemical Perspective." In Calculation of NMR and EPR Parameters, 33–41. Weinheim, FRG: Wiley-VCH Verlag GmbH & Co. KGaA, 2004. http://dx.doi.org/10.1002/3527601678.ch4.

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Kotliar, G., and S. Y. Savrasov. "Model Hamiltonians and First Principles Electronic Structure Calculations." In New Theoretical Approaches to Strongly Correlated Systems, 259–301. Dordrecht: Springer Netherlands, 2001. http://dx.doi.org/10.1007/978-94-010-0838-9_10.

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Conference papers on the topic "Hamiltonian Calculations"

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Waghmare, U. V., K. M. Rabe, Henry Krakauer, Rici Yu, and Cheng-Zhang Wang. "Effective Hamiltonian for the ferroelectric phase transitions in KNbO[sub 3]." In The 5th Williamsburg workshop on first-principles calculations for ferroelectrics. AIP, 1998. http://dx.doi.org/10.1063/1.56289.

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MCDONALD, REUBEN, and NIELS R. WALET. "COUPLED CLUSTER CALCULATIONS OF THE SCHWINGER MODEL IN HAMILTONIAN LATTICE GAUGE THEORY." In Proceedings of the 11th International Conference. WORLD SCIENTIFIC, 2002. http://dx.doi.org/10.1142/9789812777843_0046.

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Zhu, Lin, Jeong Ho You, and Jinghong Chen. "First-Principles Calculations and Molecular Dynamics Simulations on Effect of Hydrogen Impurity in Lead Titanate Films." In ASME 2016 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/imece2016-67796.

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Properties of ferroelectric films are highly influenced by inevitable defects, such as hydrogen impurity. This study is focused on theoretical and numerical studies to probe effects of hydrogen contamination on ferroelectric stability in PbTiO3 (PTO) films using the first-principles effective Hamiltonian. First-principles calculations are performed to determine the possible position, formation energy, and mobility of hydrogen impurity atom, and the calculated results are used as inputs to molecular dynamics (MD) simulations in a large system. The hydrogen atom is able to move along the polarization with small energy barriers. The energy difference between a hydrogen contaminated PTO and a pure PTO is considered as an energy penalty term induced by hydrogen contamination and has been added to the effective Hamiltonian. Then, the MD effective Hamiltonian with the energy penalty is employed in MD simulations to investigate the effects of hydrogen contamination on the ferroelectric responses of PTO films with various thicknesses and temperatures. The hysteresis loops are presented and analyzed for PTO films with various concentrations of hydrogen impurities and thicknesses. Hydrogen contamination reduces the remnant polarization, especially for thin films. As the concentration of hydrogen impurities increases, the critical thickness increases. By analyzing the vertical cross section snapshots, it has been found that the hydrogen impurity atoms near interfaces affect the polarization throughout the entire PTO films.
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Atieh, Z., A. R. Allouche, M. Frecon, D. Graveron-Demilly, and F. Fauvelle. "Ab initio calculations of NMR spin-Hamiltonian parameters for the polyamines of prostate tissue." In 2008 IEEE International Workshop on Imaging Systems and Techniques (IST). IEEE, 2008. http://dx.doi.org/10.1109/ist.2008.4659990.

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Stojanović, S. D., M. V. Pavkov-Hrvojević, and M. J. Škrinjar. "The Equivalence of Transfer Matrix Method and Boson Hamiltonian Approach Calculations in Ferromagnetic Superlattices." In SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP, 2007. http://dx.doi.org/10.1063/1.2733399.

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Vary, J. P., P. Maris, A. M. Shirokov, H. Honkanen, J. Li, S. J. Brodsky, A. Harindranath, G. F. de Teramond, and Marvin L. Marshak. "Ab initio no core calculations of light nuclei and preludes to Hamiltonian quantum field theory." In 10TH CONFERENCE ON THE INTERSECTIONS OF PARTICLE AND NUCLEAR PHYSICS. AIP, 2009. http://dx.doi.org/10.1063/1.3293958.

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Atieh, Zeinab, Abdul-Rahman Allouche, Monique Aubert-Frecon, and Danielle Graveron-Demilly. "Solvent, isomers and vibrational effects in DFT calculations for the NMR spin-Hamiltonian parameters of alanine." In 2010 IEEE International Conference on Imaging Systems and Techniques (IST). IEEE, 2010. http://dx.doi.org/10.1109/ist.2010.5548473.

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Cuccoli, A. "From quantum to classical calculations via an effective Hamiltonian approach: The easy-axis two-dimensional quantum antiferromagnet." In Modeling complex systems. AIP, 2001. http://dx.doi.org/10.1063/1.1386864.

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Silbey, Robert J., Andreas Heuer, and David Dab. "Low Temperature Properties of Glasses: Two Level Systems, Soft Modes, and Spectral Diffusion." In Spectral Hole-Burning and Related Spectroscopies: Science and Applications. Washington, D.C.: Optica Publishing Group, 1994. http://dx.doi.org/10.1364/shbs.1994.the1.

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A theoretical method that systematically finds tunneling systems in glasses and allows a microscopic justification of the standard tunneling model of Phillips and Anderson, Halperin and Varma is presented. The calculation shows that the major assumptions of the tunneling model are qualitatively correct; however, there are small deviations in the distribution functions of tunneling parameters that give rise to the T1+ε law for specific heat and the T2-α law for the thermal conductivity. The calculation also allows a quantitative estimate of the interaction of the two level systems with phonons (the deformation potential). The calculations confirm the weak coupling picture, in contrast with recent conjectures. The theory is then mapped onto all structural glasses via a Lennard-Jones model for the interaction between sub-units in the glass. These sub-units are molecular systems (e.g monomers in a polymer glass or tetrahedra in silicate glasses). From this mapping, we find that the tunneling parameters, and hence the thermal properties, of most structural glasses can be estimated semi-quantitatively from the microscopic parameters of the Hamiltonian. A further argument allows the connection between the tunneling parameters and the macroscopic experimental properties (sound velocity and density) to be drawn. The calculations also go smoothly into the "soft potential" model that explains the thermal behavior at higher temperatures (~10K), thus providing a universal model. From these calculations, the distribution of tunneling rates that give rise to spectral diffusion can be calculated and compared to recent experiments. These will be presented at the conference, along with calculations of the effect on the two level system distributions of introducing an impurity (i.e. chromophore) into the glass.
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Chiba, S., H. Koura, T. Maruyama, S. Kunieda, and E. Sh Soukhovitskiĩ. "Systematics and uncertainties of Hamiltonian parameters of soft-rotator model for actinides and their implications for nuclear data calculations." In International Conference on Nuclear Data for Science and Technology. Les Ulis, France: EDP Sciences, 2007. http://dx.doi.org/10.1051/ndata:07728.

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Reports on the topic "Hamiltonian Calculations"

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Zako, R. L. Hamiltonian lattice field theory: Computer calculations using variational methods. Office of Scientific and Technical Information (OSTI), December 1991. http://dx.doi.org/10.2172/5736347.

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Zako, Robert L. Hamiltonian lattice field theory: Computer calculations using variational methods. Office of Scientific and Technical Information (OSTI), December 1991. http://dx.doi.org/10.2172/10132471.

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