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Dissertations / Theses on the topic 'Quantum Monte Carlo'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Badinski, Alexander Nikolai. "Forces in quantum Monte Carlo." Thesis, University of Cambridge, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.612494.

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2

Hine, Nicholas. "New applications of quantum Monte Carlo." Thesis, Imperial College London, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.446023.

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3

Poole, Thomas. "Calculating derivatives within quantum Monte Carlo." Thesis, Imperial College London, 2014. http://hdl.handle.net/10044/1/29359.

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Quantum Monte Carlo (QMC) methods are powerful, stochastic techniques for computing the properties of interacting electrons and nuclei with an accuracy comparable to the standard post-Hartree--Fock methods of quantum chemistry. Whilst the favourable scaling of QMC methods enables a quantum, many-body treatment of much larger systems, the lack of accurate and efficient total energy derivatives, required to compute atomic forces, has hindered their widespread adoption. The work contained within this thesis provides an efficient procedure for calculating exact derivatives of QMC results. This pro

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4

Seth, Priyanka. "Improved wave functions for quantum Monte Carlo." Thesis, University of Cambridge, 2013. https://www.repository.cam.ac.uk/handle/1810/244333.

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Quantum Monte Carlo (QMC) methods can yield highly accurate energies for correlated quantum systems. QMC calculations based on many-body wave functions are considerably more accurate than density functional theory methods, and their accuracy rivals that of the most sophisticated quantum chemistry methods. This thesis is concerned with the development of improved wave function forms and their use in performing highly-accurate quantum Monte Carlo calculations. All-electron variational and diffusion Monte Carlo (VMC and DMC) calculations are performed for the first-row atoms and singly-positive i

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5

Leung, Wing-Kai. "Applications of continuum quantum Monte Carlo methods." Thesis, University of Cambridge, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.411231.

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6

Brown, M. D. "Energy minimisation in variational quantum Monte Carlo." Thesis, University of Cambridge, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.596975.

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After reviewing previously published techniques, a new algorithm is presented for optimising variable parameters in explicitly correlated many-body trial wavefunctions for use in variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) calculations. The method optimises the parameters with respect to the VMC energy by extending a low-noise VMC implementation of diagonalisation to include parameters which affect the wavefunction to higher than first-order. Similarly to minimising the variance of the local energy by fixed-sampling, accurate results are achieved using a relat

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7

Williamson, Andrew James. "Quantum Monte Carlo calculations of electronic excitations." Thesis, University of Cambridge, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.627604.

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8

Kent, Paul Richard Charles. "Techniques and applications of quantum Monte Carlo." Thesis, University of Cambridge, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.624448.

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9

Kunert, Roland. "Monte Carlo simulation of stacked quantum dot arrays." [S.l.] : [s.n.], 2006. http://deposit.ddb.de/cgi-bin/dokserv?idn=981321399.

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10

Gillies, Patrick R. "Path integral quantum Monte Carlo for semiconductor nanostructures." Thesis, Heriot-Watt University, 2007. http://hdl.handle.net/10399/2033.

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Path integral quantum Monte Carlo (PI-QMC) is a powerful technique, which can be used to model the properties of multiple interacting particles at finite temperatures. In this work path integral quantum Monte Carlo has been applied to the problem of few particle interactions in quantum dots and other semiconductor nanostructures. Quantum dots are currently the subject of much research and in order to further understand their properties it is necessary to perform theoretical modelling. In this work, the method by which the problem of the attractive Coulomb potential was overcome is detailed. Fo

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11

Kenny, Steven David. "Relativistic quantum Monte Carlo calculations for electronic systems." Thesis, University of Cambridge, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.389850.

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12

Nail, Graeme. "Quantum chromodynamics : simulation in Monte Carlo event generators." Thesis, University of Manchester, 2018. https://www.research.manchester.ac.uk/portal/en/theses/quantum-chromodynamics-simulation-in-monte-carlo-event-generators(46dc6f2e-1552-4dfa-b435-9608932a3261).html.

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This thesis contains the work of two recent developments in the Herwig general purpose event genrator. Firstly, the results from an new implementation of the KrkNLO method in the Herwig event generator are presented. This method allows enables the generation of matched next-to-leading order plus parton shower events through the application of simple positive weights to showered leading order events. This simplicity is achieved by the construction Monte Carlo scheme parton distribution functions. This implementation contains the necessary components to simulation Drell-Yan production as well as

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13

Pearson, Sean. "Quantum dot studies with path integral Monte Carlo." Thesis, University of Leicester, 1995. http://hdl.handle.net/2381/35762.

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The purpose of this thesis is to investigate the properties of semiconductor quantum dots by applying a quantum Monte Carlo technique. In the quantum mechanical regime such systems exhibit a range of fascinating and potentially useful phenomena. It is found that path integral Monte Carlo is generally a powerful technique for evaluating finite temperature properties of quantum many-body systems. The method is outlined for the treatment of a single-particle system. The generalisation to N particles is explained while the appropriate symmetry of the wave functions is incorporated for identical pa

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14

Malone, Fionn Dara. "Quantum Monte Carlo simulations of warm dense matter." Thesis, Imperial College London, 2017. http://hdl.handle.net/10044/1/53379.

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Recent experimental progress in laser technology has led to renewed interest in warm dense matter. Found in the interiors of gas giants and in inertial confinement fusion experiments, warm dense matter is relevant to problems of fundamental and technological importance but is a challenge to create experimentally and describe theoretically. Modern electronic structure theory, in the form of density functional theory coupled with molecular dynamics, in principle offers a route to describing realistic warm dense matter. However, until quite recently, no accurate exchange correlation free energy f

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15

Mostaani, Elaheh. "Quantum Monte Carlo study of low dimensional materials." Thesis, Lancaster University, 2016. http://eprints.lancs.ac.uk/78989/.

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This thesis addresses several challenging problems in low-dimensional systems, which have rarely or never been studied using quantum Monte Carlo methods. It begins with an investigation into weak van der Waals-like interactions in bilayer graphene and extends to graphene placed on top of boron nitride at four different stacking configurations. The in-plane optical phonon frequencies for the latter heterostructure as well as the out-of-plane phonon frequencies for both structures are calculated. We find that the binding energies (BEs) of these structures are almost within the same range and are

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16

Himberg, Benjamin Evert. "Accelerating Quantum Monte Carlo via Graphics Processing Units." ScholarWorks @ UVM, 2017. http://scholarworks.uvm.edu/graddis/728.

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An exact quantum Monte Carlo algorithm for interacting particles in the spatial continuum is extended to exploit the massive parallelism offered by graphics processing units. Its efficacy is tested on the Calogero-Sutherland model describing a system of bosons interacting in one spatial dimension via an inverse square law. Due to the long range nature of the interactions, this model has proved difficult to simulate via conventional path integral Monte Carlo methods running on conventional processors. Using Graphics Processing Units, optimal speedup factors of up to 640 times are obtained for N

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17

Amir-Azizi, Siamak. "Linear filtering algorithms for Monte Carlo simulations." Thesis, University of Southampton, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.280859.

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18

Memis, Sema. "Ensemble Monte Carlo Modeling Of Quantum Well Infrared Photodetectors." Phd thesis, METU, 2006. http://etd.lib.metu.edu.tr/upload/2/12607291/index.pdf.

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Quantum well infrared photodetectors (QWIPs) have recently emerged as a potential alternative to the conventional detectors utilizing low bandgap semiconductors for infrared applications. There has been a considerable amount of experimental and theoretical work towards a better understanding of QWIP operation, whereas there is a lack of knowledge on the underlying physics. This work provides a better understanding of QWIP operation and underlying physics through particle simulations using the ensemble Monte Carlo method. The simulator incorporates Gamma, L, and X valleys of conduction band as

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19

Drummond, N. D. "Application of quantum Monte Carlo methods to electronic systems." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.598657.

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This thesis is concerned with the development and application of <i>quantum Monte Carlo </i>(QMC) methods for calculating the energies of atoms, molecules and solids from first principles. Several modifications to the variational and diffusion Monte Carlo (VMC and DMC) methods are investigated. It is shown that biases due to the use of finite time steps largely cancel when the ionisation energy of neon is calculated. A new form of trial wave function, which is more flexible and computationally efficient than existing forms, is proposed for use in QMC simulations. Results obtained with the new

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20

Booth, G. H. "A novel quantum Monte Carlo method for molecular systems." Thesis, University of Cambridge, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.596772.

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This thesis is concerned with the development of a new <i>ab initio </i>Monte Carlo method for the evaluation of exact, basis set correlation energies. A simple set of rules acting on signed walkers allow for the simulation of the underlying imaginary-time Schrödinger equation in a finite space of Slater determinants. These rules return probabilistic events which are stochastically realised in each step of the algorithm. The antisymmetric space in which the dynamic operates precludes the emergence of Bosonic solutions, and the Fermion sign problem is countered without approximation by inclusio

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21

鄒鳳嬌 and Fung-kiu Chow. "Quantum statistical mechanics: a Monte Carlo study of clusters." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2000. http://hub.hku.hk/bib/B31224258.

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22

Benoit, David Michel. "Diffusion Quantum Monte Carlo simulations of hydrogen-bonded clusters." Thesis, University College London (University of London), 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.313057.

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23

Wilson, Marcus Thomas. "Auxiliary field quantum Monte Carlo calculations for exotic jellium." Thesis, University of Bristol, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.281607.

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24

Saritas, Kayahan. "Quantum Monte Carlo for accurate energies and materials design." Thesis, Massachusetts Institute of Technology, 2017. http://hdl.handle.net/1721.1/111252.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Materials Science and Engineering, 2017.<br>This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.<br>Cataloged from student-submitted PDF version of thesis.<br>Includes bibliographical references (pages 107-119).<br>Quantum Monte Carlo (QMC) is an electronic structure calculation method that is capable of calculating incredibly accurate solutions of Schrödinger equation of quantum mechanics for real systems. However, QMC is computatio

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25

Vigor, William Andrew. "Investigating quantum Monte Carlo methods in Slater determinant bases." Thesis, Imperial College London, 2015. http://hdl.handle.net/10044/1/42987.

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In this thesis we investigate the recently developed Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method. This method, unlike the traditional methods in Quantum Monte Carlo (QMC), doesn't require the use of the uncontrolled fixed node approximation and so potentially it can yield far more accurate results. This means that it can be thought of as a hybrid between the methods used by quantum chemists and QMC, and thus has spawned a new field of stochastic quantum chemistry. The work described in this thesis can be split into three distinct but interrelated parts. We begin with an

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26

Spencer, Paul E. "Continuous-time quantum Monte Carlo studies of lattice polarons." Thesis, Loughborough University, 2000. https://dspace.lboro.ac.uk/2134/33799.

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The polaron problem is studied, on an infinite lattice, using the continuous-time path-integral quantum Monte Carlo scheme The method is based on the Feynman technique to analytically integrate out the phonon degrees of freedom. The transformed problem is that of a single electron with retarded self-interaction in imaginary time. The Metropolis algorithm is used to sample an ensemble of electron trajectories with twisted (rather than periodic) boundary conditions in imaginary time, which allows dynamic properties of the system to by measured directly. The method is numerically "exact", in the

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27

Makivic, Miloje S. Cross Michael Clifford Cross Michael Clifford. "Monte Carlo studies of two dimensional quantum spin systems /." Diss., Pasadena, Calif. : California Institute of Technology, 1991. http://resolver.caltech.edu/CaltechETD:etd-07202007-094134.

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28

Chow, Fung-kiu. "Quantum statistical mechanics a Monte Carlo study of clusters /." Hong Kong : University of Hong Kong, 2000. http://sunzi.lib.hku.hk/hkuto/record.jsp?B22424799.

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29

Cho, Hyung Min. "A full-dimensional quantum Monte Carlo study of H5O2+." Connect to this title online, 2004. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1085048780.

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Thesis (Ph. D.)--Ohio State University, 2004.<br>Title from first page of PDF file. Document formatted into pages; contains xii, 88 p.; also includes graphics (some col.). Includes bibliographical references (p. 83-88). Available online via OhioLINK's ETD Center

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30

Galek, Peter Tadeusz A. "Atomic and molecular electronic structure and quantum chemical calculations with quantum Monte Carlo." Thesis, University of Cambridge, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.614146.

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31

Osychenko, Oleg N. "Monte Carlo study of quantum phase transitions at zero temperature." Doctoral thesis, Universitat Politècnica de Catalunya, 2012. http://hdl.handle.net/10803/123715.

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The Thesis is devoted to simulations of quantum phase transitions by means of Quantum Monte Carlo techniques. Quantum phase transition is a transition between phases at zero or low enough temperature, where quantum effects play an important role. The recent advances in the field of ultracold atom manipulation and optical lattices allowed to produce the systems with unique properties. This opened a perspective to observe quantum phase transitions in many-body systems with non-trivial interparticle interactions in a wide range of the system's characteristic physical parameters and geometries.

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32

Brualla, Barberà Llorenç. "Path integral Monte Carlo. Algorithms and applications to quantum fluids." Doctoral thesis, Universitat Politècnica de Catalunya, 2002. http://hdl.handle.net/10803/6577.

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Path integral Monte Carlo (PIMC) is a method suitable for quantum liquid simulations at finite temperature. We present in this thesis a study of PIMC dealing with the theory and algorithms related to it, and then two applications of PIMC to current research problems of quantum fluids in the Bolzmann regime. <br/>The first part encompasses a study of the different ingredients of a PIMC code: action, sampling and physical property estimators. Particular attention has been paid to Li-Broughton's higher order approximation to the action. Regarding sampling, several collective movement methods have

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33

James, Alan John. "Solving the many electron problem with quantum Monte-Carlo methods." Thesis, Imperial College London, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.309224.

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34

Sémon, Patrick. "Continuous-Time Quantum Monte Carlo Impurity Solvers: Improvements and Applications." Thèse, Université de Sherbrooke, 2014. http://savoirs.usherbrooke.ca/handle/11143/5289.

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Abstract: Originally designed for the study of strong electronic correlations in model Hamiltonians, dynamical mean field theory (DMFT) has become, in combination with density functional theory (DFT), a powerful tool for ab initio simulations of real materials. At the heart of DMFT lies the solution of a quantum impurity problem. While only the continuous-time quantum Monte Carlo (CT-QMC) impurity solvers yield (statistically) exact solutions of a general impurity problem, they are quite complex and computationally expensive. Hence, in this thesis we are interested in improving the CT-QMC impu

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35

Hoare, David. "Monte Carlo simulations of electron transport in quantum well heterostructures." Thesis, Durham University, 1993. http://etheses.dur.ac.uk/5557/.

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The parallel transport of electrons in pseudomorphic In(_z)Ga(_1-x)As/GaAs quantum wells is influenced by the degree of spacial confinement and by the effect of the indium concentration which determines, the amount of alloy scattering, the subband structure, and material parameters. The indium content changes the bandstructure and material parameters through both direct compositional and strain effects. We use the single particle and ensemble methods of Monte-Carlo simulation to investigate how the above phenomena influence the transport properties of electrons in In(_x)Ga(_1-x)As/GaAs quantum

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36

Winklbauer, Stephen Peter. "Semi-classical and quantum Monte Carlo simulations in optical lattices." Thesis, University College London (University of London), 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.404893.

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37

López, Ríos Pablo. "Backflow and pairing wave function for quantum Monte Carlo methods." Thesis, University of Cambridge, 2016. https://www.repository.cam.ac.uk/handle/1810/288882.

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Quantum Monte Carlo (QMC) methods are a class of stochastic techniques that can be used to compute the properties of electronic systems accurately from first principles. This thesis is mainly concerned with the development of trial wave functions for QMC. An extension of the backflow transformation to inhomogeneous electronic systems is presented and applied to atoms, molecules and extended systems. The backflow transformation I have developed typically retrieves an additional 50% of the remaining correlation energy at the variational Monte Carlo level, and 30% at the diffusion Monte Carlo lev

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38

Thom, Alexander James William. "Towards a quantum Monte Carlo approach based on path resummations." Thesis, University of Cambridge, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.613116.

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39

Cikojević, Viktor. "Ab-initio quantum Monte Carlo study of ultracold atomic mixtures." Doctoral thesis, Universitat Politècnica de Catalunya, 2021. http://hdl.handle.net/10803/672119.

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The properties of mixtures of Bose-Einstein condensates at T=0 have been investigated using quantum Monte Carlo (QMC) methods and Density Functional Theory (DFT) with the aim of understanding physics beyond the mean-field theory in Bose-Bose mixtures. In particular, quantum liquid droplets with attractive intraspecies and repulsive interspecies attraction were studied, for which we observed significant contributions beyond Lee Huang Yang (LHY) theory that affect the energy, saturation density, and surface tension. The critical atom number in droplets in free space for total number of atoms N b

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40

Dagrada, Mario. "Improved quantum Monte Carlo simulations : from open to extended systems." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066349/document.

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Dans cette thèse nous présentons des progrès algorithmiques ainsi que plusieurs applications des méthodes de Monte Carlo quantique (QMC) pour simulations à partir des premiers principes. Les améliorations que nous proposons permettent d'étudier par QMC des systèmes de plus grosse taille voire périodiques, avec l'ambition de faire du QMC une alternative valable à la théorie de la fonctionnelle de la densité (DFT). Tous les résultats ont été obtenus par le logiciel TurboRVB. D'abord, nous présentons une implémentation du QMC basée sur la fonction d'onde Jastrow-Geminale qui combine une grande fl

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41

Andreoli, Lorenzo. "A Quantum Monte Carlo approach to dark matter-nuclei interaction." Doctoral thesis, Università degli studi di Trento, 2019. https://hdl.handle.net/11572/369194.

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Using quantum Monte Carlo Methods, we compute the differential cross sections for elastic scattering of dark matter (DM) particles off light nuclei, up to $A=6$ (d, $^3$H, $^3$He, $^4$He, and $^6$Li). DM-nucleon one- and two-body currents are obtained to next-to-leading order in chiral effective theory, and they are derived from a DM-quark and DM-gluon effective interaction. The nuclear ground states wave functions are obtained from a phenomenological nuclear Hamiltonian, composed of the Argonne $v_{18}$ two-body interaction and the three-body Urbana IX. In this framework, we study the impact

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42

Andreoli, Lorenzo. "A Quantum Monte Carlo approach to dark matter-nuclei interaction." Doctoral thesis, University of Trento, 2019. http://eprints-phd.biblio.unitn.it/3770/2/Disclaiemr_Andreoli.pdf.

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Using quantum Monte Carlo Methods, we compute the differential cross sections for elastic scattering of dark matter (DM) particles off light nuclei, up to $A=6$ (d, $^3$H, $^3$He, $^4$He, and $^6$Li). DM-nucleon one- and two-body currents are obtained to next-to-leading order in chiral effective theory, and they are derived from a DM-quark and DM-gluon effective interaction. The nuclear ground states wave functions are obtained from a phenomenological nuclear Hamiltonian, composed of the Argonne $v_{18}$ two-body interaction and the three-body Urbana IX. In this framework, we study the impa

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43

Luo, Ye. "Ab initio molecular dynamics of water by quantum Monte Carlo." Doctoral thesis, SISSA, 2014. http://hdl.handle.net/20.500.11767/3896.

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The chapter 2, we deal with the challenge b). It focuses on the variational Monte Carlo (VMC) and the wavefunction optimization methods based on VMC. The performance of different methods are displayed through the op- timization of the Jastrow factor in our test case Beryllium dimer and the efficiency is improving surprisingly during the evolution of these methods. In chapter 3, we focus on the challenge a). It describes the wavefunc- tion ansatz used by our simulation. In this thesis, we introduce the atomic hybrid orbitals which significantly increas

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44

Ardekani, Armin. "Monte Carlo studies of two dimensional field theories /." Title page, table of contents and introduction only, 1998. http://web4.library.adelaide.edu.au/theses/09PH/09pha676.pdf.

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45

Ferré, Porta Guillem. "A Monte Carlo approach to statics and dynamics of quantum fluids." Doctoral thesis, Universitat Politècnica de Catalunya, 2017. http://hdl.handle.net/10803/459067.

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The main objective of the thesis is to study static and/or dynamic properties of a set of quantum fluids by means of quantum Monte Carlo techniques, mainly using the path integral formalism to obtain results both at zero temperature and finite temperature. First, we present briefly some of the more important quantum Monte Carlo methods, and introduce the Path Integral Monte Carlo (PIMC) method, which has been used during all this thesis, as well as the Path Integral Ground State (PIGS), which is an extension of the first at ground state. After introducing the basic formalism, we comment on th

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46

Bombín, Escudero Raúl. "Ultracold Bose and Fermi dipolar gases : a quantum Monte Carlo study." Doctoral thesis, Universitat Politècnica de Catalunya, 2019. http://hdl.handle.net/10803/668241.

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The object of study of this thesis are dipolar systems in the quantum degenerate regime. In general, dealing with many-body systems and evaluating their properties requires to deal with the the Schrödinger equation. In the present study we employ different Monte Carlo methods that allow to find numerical solutions to it by employing a set of stochastic techniques. The simplest one that we introduce corresponds to the Variational Monte Carlo (VMC) method, that despite its simplicity, allows to obtain variational solutions to the many-body problem. A more accurate description is provided by Dif

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47

Lee, Robert. "Application of quantum Monte Carlo methods to excitonic and electronic systems." Thesis, University of Cambridge, 2011. https://www.repository.cam.ac.uk/handle/1810/239379.

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The work in this thesis is concerned with the application and development of quantum Monte Carlo (QMC) methods. We begin by proposing a technique to maximise the efficiency of the extrapolation of DMC results to zero time step, finding that a relative time step ratio of 1:4 is optimal. We discuss the post-processing of QMC data and the calculation of accurate error bars by reblocking, setting out criteria for the choice of block length. We then quantify the effects of uncertainty in the correlation length on estimated error bars, finding that the frequency of outliers is significantly increase

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48

Wiegand, Carsten [Verfasser]. "Optimal Monte Carlo and Quantum Algorithms for Parametric Integration / Carsten Wiegand." Aachen : Shaker, 2006. http://d-nb.info/1186586796/34.

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49

Lin, Fei Berlinsky A. J. Kallin C. Sørensen Erik S. "A quantum Monte Carlo study on the fullerene molecules and solids." *McMaster only, 2006.

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50

Oriols, Pladevall Xavier. "Quantum Monte Carlo simulation of tunnelling devices using wavepackets and Bohm trajectories." Doctoral thesis, Universitat Autònoma de Barcelona, 1999. http://hdl.handle.net/10803/5353.

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