Relevant bibliographies by topics / Wavefunction monte carlo

Academic literature on the topic 'Wavefunction monte carlo'

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Published: 14 March 2023

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Journal articles on the topic "Wavefunction monte carlo"

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Giner, Emmanuel, Anthony Scemama, and Michel Caffarel. "Using perturbatively selected configuration interaction in quantum Monte Carlo calculations." Canadian Journal of Chemistry 91, no. 9 (September 2013): 879–85. http://dx.doi.org/10.1139/cjc-2013-0017.

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Defining accurate and compact trial wavefunctions leading to small statistical and fixed-node errors in quantum Monte Carlo (QMC) calculations is still a challenging problem. Here we propose to make use of selected configuration interaction (CI) expansions obtained by selecting the most important determinants through a perturbative criterion. A major advantage with respect to truncated CASSCF wavefunctions or CI expansions limited to a maximum number of excitations (e.g, CISD) is that much smaller expansions can be considered (many unessential determinants are avoided), an important practical point for efficient QMC calculations. The most important determinants entering first during the selection process (hierarchical construction) the main features of the nodal structure of the wavefunction can be expected to be obtained with a moderate number of determinants. Thanks to this property, the delicate problem of optimizing in a Monte Carlo framework the numerous linear and (or) nonlinear parameters of the determinantal part of the trial wavefunction could be avoided. As a first numerical example, the calculation of the ground-state energy of the oxygen atom is presented. The best DMC value reported so far is obtained.
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FRANJIĆ, FRANJO, and SANDRO SORELLA. "A VARIATIONAL STUDY OF FERMI AND LUTTINGER LIQUID WAVEFUNCTIONS IN THE TWO-DIMENSIONAL t-J MODEL." Modern Physics Letters B 10, no. 18 (August 10, 1996): 873–81. http://dx.doi.org/10.1142/s0217984996000997.

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Using a recently developed technique, we determine the Jastrow potential of the variational wavefunction for the two-dimensional t-J model. This wavefunction describes a Fermi liquid ground state and is compared with the Luttinger liquid wavefunction used by Gros and Valentí. Estimates of the energy of these states are calculated using the variational Monte Carlo technique, showing that the Fermi liquid state has a little power energy.
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Erkoc, S. "Wavefunction correction scheme for non fixed-node diffusion Monte Carlo." Journal of Atomic and Molecular Sciences 2, no. 1 (June 2011): 1–9. http://dx.doi.org/10.4208/jams.072810.082010a.

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Mcdowell, Keith. "Assessing the quality of a wavefunction using quantum monte carlo." International Journal of Quantum Chemistry 20, S15 (June 19, 2009): 177–81. http://dx.doi.org/10.1002/qua.560200818.

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Rao, Lu, and Fan Wang. "Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals." Journal of Chemical Physics 156, no. 12 (March 28, 2022): 124308. http://dx.doi.org/10.1063/5.0086606.

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In this work, the diffusion quantum Monte Carlo (DMC) method is employed to calculate the energies of singlet and triplet states for a series of organic diradicals and diatomic diradicals with π2 configuration. Single-determinant-Jastrow (SDJ) trial wavefunctions for triplet states, two-determinant-Jastrow (2DJ) trial wavefunctions for the singlet states, and multi-determinant-Jastrow (MDJ) trial wavefunctions are employed in DMC calculations using restricted open-shell B3LYP (ROB3LYP) orbitals, complete-active-space self-consistent field (CASSCF) orbitals, state-average CASSCF orbitals, or frozen-CASSCF orbitals. Our results show that DMC energies using either SDJ/2DJ or MDJ with ROB3LYP orbitals are close to or lower than those with the other orbitals for organic diradicals, while they are not very sensitive to the employed orbitals for diatomic diradicals. Furthermore, using MDJ can reduce DMC energies to some extent for most of the investigated organic diradicals and some diatomic diradicals. The importance of MDJ on DMC energies can be estimated based on the percentage of main determinants in the CASCI wavefunction. On the other hand, singlet–triplet gaps can be calculated reasonably with DMC using MDJ with a mean absolute error of less than 2 kcal/mol with all these orbitals. CASCI wavefunctions using density functional theory orbitals are preferred in constructing MDJ trial wavefunctions in practical DMC calculations since it is easier to obtain such wavefunctions than CASSCF methods.
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GROS, CLAUDIUS, and ROSER VALENTÍ. "LUTTINGER-LIQUID BEHAVIOUR IN 2D: THE VARIATIONAL APPROACH." Modern Physics Letters B 07, no. 03 (February 10, 1993): 119–41. http://dx.doi.org/10.1142/s0217984993000151.

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We study a variational formulation of the Luttinger-liquid concept in two dimensions. We show that a Luttinger-liquid wavefunction with an algebraic singularity at the Fermiedge is given by a Jastrow-Gutzwiller type wavefunction, which we evaluate by variational Monte Carlo for lattices with up to 38 × 38 = 1444 sites. We therefore find that, from a variational point of view, the concept of a Luttinger liquid is well defined even in 2D. We also find that the Luttinger liquid state is energetically favoured by the projected kinetic energy in the context of the 2D t-J model. We study and find coexistence of d-wave superconductivity and Luttinger-liquid behaviour in two-dimensional projected wavefunctions. We then argue that generally, any two-dimensional d-wave superconductor should be unstable against Luttinger-liquid type correlations along the (quasi-1D) nodes of the d-wave order parameter, at temperatures small compared to the gap.
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Samaras, M., and C. J. Hamer. "Forward-walking Green's Function Monte Carlo Method for Correlation Functions." Australian Journal of Physics 52, no. 4 (1999): 637. http://dx.doi.org/10.1071/ph98092.

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The forward-walking Green's Function Monte Carlo method is used to compute expectation values for the transverse Ising model in (1 + 1)D, and the results are compared with exact values. The magnetisation Mz and the correlation function p z (n) are computed. The algorithm reproduces the exact results, and convergence for the correlation functions seems almost as rapid as for local observables such as the magnetisation. The results are found to be sensitive to the trial wavefunction, however, especially at the critical point.
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Nakano, Masayoshi, Kenji Okada, Takanori Nagami, Takayoshi Tonami, Ryohei Kishi, and Yasutaka Kitagawa. "Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates." Molecules 24, no. 3 (February 1, 2019): 541. http://dx.doi.org/10.3390/molecules24030541.

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We have developed a Monte Carlo wavefunction (MCWF) approach to the singlet fission (SF) dynamics of linear aggregate models composed of monomers with weak diradical character. As an example, the SF dynamics for a pentacene dimer model is investigated by considering the intermolecular electronic coupling and the vibronic coupling. By comparing with the results by the quantum master equation (QME) approach, we clarify the dependences of the MCWF results on the time step (Δt) and the number of MC trajectories (MC). The SF dynamics by the MCWF approach is found to quantitatively (within an error of 0.02% for SF rate and of 0.005% for double-triplet (TT) yield) reproduce that by the QME approach when using a sufficiently small Δt (~0.03 fs) and a sufficiently large MC (~105). The computational time (treq) in the MCWF approach also exhibits dramatic reduction with increasing the size of aggregates (N-mers) as compared to that in the QME approach, e.g., ~34 times faster at the 20-mer, and the size-dependence of treq shows significant reduction from N5.15 (QME) to N3.09 (MCWF). These results demonstrate the promising high performance of the MCWF approach to the SF dynamics in extended multiradical molecular aggregates including a large number of quantum dissipation, e.g., vibronic coupling, modes.
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Keens, Robert H., and Daniel R. Kattnig. "Monte-Carlo wavefunction approach for the spin dynamics of recombining radicals." New Journal of Physics 22, no. 8 (August 24, 2020): 083064. http://dx.doi.org/10.1088/1367-2630/aba76d.

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Riley, Kevin E., and James B. Anderson. "A new variational Monte Carlo trial wavefunction with directional Jastrow functions." Chemical Physics Letters 366, no. 1-2 (November 2002): 153–56. http://dx.doi.org/10.1016/s0009-2614(02)01530-0.

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Dissertations / Theses on the topic "Wavefunction monte carlo"

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Schwarz, Lauretta Rebecca. "Projector Quantum Monte Carlo methods for linear and non-linear wavefunction ansatzes." Thesis, University of Cambridge, 2017. https://www.repository.cam.ac.uk/handle/1810/267871.

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This thesis is concerned with the development of a Projector Quantum Monte Carlo method for non-linear wavefunction ansatzes and its application to strongly correlated materials. This new approach is partially inspired by a prior application of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method to the three-band (p-d) Hubbard model. Through repeated stochastic application of a projector FCIQMC projects out a stochastic description of the Full Configuration Interaction (FCI) ground state wavefunction, a linear combination of Slater determinants spanning the full Hilbert space. The study of the p-d Hubbard model demonstrates that the nature of this FCI expansion is profoundly affected by the choice of single-particle basis. In a counterintuitive manner, the effectiveness of a one-particle basis to produce a sparse, compact and rapidly converging FCI expansion is not necessarily paralleled by its ability to describe the physics of the system within a single determinant. The results suggest that with an appropriate basis, single-reference quantum chemical approaches may be able to describe many-body wavefunctions of strongly correlated materials. Furthermore, this thesis presents a reformulation of the projected imaginary time evolution of FCIQMC as a Lagrangian minimisation. This naturally allows for the optimisation of polynomial complex wavefunction ansatzes with a polynomial rather than exponential scaling with system size. The proposed approach blurs the line between traditional Variational and Projector Quantum Monte Carlo approaches whilst involving developments from the field of deep-learning neural networks which can be expressed as a modification of the projector. The ability of the developed approach to sample and optimise arbitrary non-linear wavefunctions is demonstrated with several classes of Tensor Network States all of which involve controlled approximations but still retain systematic improvability towards exactness. Thus, by applying the method to strongly-correlated Hubbard models, as well as ab-initio systems, including a fully periodic ab-initio graphene sheet, many-body wavefunctions and their one- and two-body static properties are obtained. The proposed approach can handle and simultaneously optimise large numbers of variational parameters, greatly exceeding those of alternative Variational Monte Carlo approaches.
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Haghighi, Mood Kaveh [Verfasser], Arne [Akademischer Betreuer] Lüchow, and Wolfgang [Akademischer Betreuer] Stahl. "Full wavefunction optimization with quantum Monte Carlo : and its effect on the quality of nodal surfaces of transition metal compounds / Kaveh Haghighi Mood ; Arne Lüchow, Wolfgang Stahl." Aachen : Universitätsbibliothek der RWTH Aachen, 2018. http://d-nb.info/119221790X/34.

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Gaudoin, Rene. "Correlated many-electron wavefunctions for quantum Monte Carlo calculations of strongly inhomogeneous systems." Thesis, Imperial College London, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.393636.

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Books on the topic "Wavefunction monte carlo"

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Filippi, Claudia. Multiconfiguration wavefunctions for quantum Monte Carlo calculations of first-row diatomic molecules. Ithaca, N.Y: Cornell Theory Center, Cornell University, 1996.

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Book chapters on the topic "Wavefunction monte carlo"

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Louie, S. G. "Correlated Wavefunction Quantum Monte-Carlo Approach to Solids." In Springer Series in Solid-State Sciences, 181–90. Berlin, Heidelberg: Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-642-84968-8_18.

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Sorella, S. "Projection Monte Carlo Method and Choice of the Optimal Trial Wavefunction." In Springer Proceedings in Physics, 55–62. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84821-6_10.

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Mølmer, Klaus, and Yvan Castin. "Monte Carlo Wavefunctions." In Coherence and Quantum Optics VII, 193–202. Boston, MA: Springer US, 1996. http://dx.doi.org/10.1007/978-1-4757-9742-8_24.

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BRESSANINI, D., P. CREMASCHI, M. MELLA, and G. MOROSI. "Analytical Wavefunctions from Quantum Monte Carlo Simulations." In Recent Advances in Quantum Monte Carlo Methods, 1–19. WORLD SCIENTIFIC, 1997. http://dx.doi.org/10.1142/9789812819710_0001.

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ANDERSON, JAMES B., ARNE LUECHOW, and MASSIMO MELLA. "Quantum Monte Carlo: Direct Determination of the Difference between True and Trial Wavefunctions." In Recent Advances in Quantum Monte Carlo Methods, 21–38. WORLD SCIENTIFIC, 1997. http://dx.doi.org/10.1142/9789812819710_0002.

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Conference papers on the topic "Wavefunction monte carlo"

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Hoggan, Philip E., Theodore E. Simos, and George Maroulis. "Trial Wavefunctions for Quantum Monte Carlo Simulations with Numerically Stable Analytical Gradients over Exponential Type Orbitals." In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2836037.

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Tayyab, Mulani Tabssum. "Quantum Mechanics and Nanotechnology." In National Conference on Relevance of Engineering and Science for Environment and Society. AIJR Publisher, 2021. http://dx.doi.org/10.21467/proceedings.118.59.

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In quantum physics it is important that classical molecular dynamics studies of nanomachines may not give an accurate representation of their performance. Luckily another strategy, interior facilitate quantum Monte Carlo, a further developed method for processing quantum mechanical ground-state energies and wavefunctions, has the possible ability to demonstrate these frameworks. Some significant models show that the quantum ground state for some body frameworks like those of interest in nanotechnology has a subjectively unexpected construction in comparison to that got from a sub-atomic elements computation which displayed confusion and gross insecurities at energies of just a small amount of the ground-state energy. This outcome projects vulnerability on the unwavering quality of utilizing the sub-atomic elements strategy to ascertain the construction or some other dynamical amount pertinent to nanotechnology.
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