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Quantum Monte Carlo in Materials Science: Electronic Structure

William A. Lester

Bulletin of the American Physical SocietyMar 13, 20170 citations

Variational Monte Carlo Study of a Spinless Fermion t-V Model on a Triangular Lattice : Formation of a Pinball Liquid(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

Mitake Miyazaki, Chisa Hotta, Shin Miyahara +2 more

Journal of the Physical Society of JapanJan 15, 20090 citations

Variational Monte Carlo Analysis of Hubbard Model with Confining Potential : One-dimensional Fermionic Optical Lattice Systems(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

Yusuke Fujihara, Akihisa Koga, Norio Kawakami

Journal of the Physical Society of JapanMar 15, 20070 citations

Introduction to the Variational Monte Carlo Method in Quantum Chemistry and Physics

Brenda M. Rubenstein

Molecular modeling and simulationDec 17, 201613 citations

Quantum Monte Carlo methods for electronic structure calculations

Svetlana Sokolova

Jan 1, 19990 citations

Variational Monte Carlo Method Combined with Quantum-Number Projection and Multi-Variable Optimization

Daisuke Tahara, Masatoshi Imada

Variational wave functions used in the variational Monte Carlo (VMC) method are extensively improved to overcome the biases coming from the assumed variational form of the wave functions. We construct a highly generalized variational form by introducing a large number of variational parameters to the Gutzwiller-Jastrow factor as well as to the one-body part. Moreover, the projection operator to restore the symmetry of the wave function is introduced. These improvements enable to treat fluctuations with long-ranged as well as short-ranged correlations. A highly generalized wave function is implemented by the Pfaffians introduced by Bouchaud et al., together with the stochastic reconfiguration method introduced by Sorella for the parameter optimization. Our framework offers much higher accuracy for strongly correlated electron systems than the conventional variational Monte Carlo methods.Variational wave functions used in the variational Monte Carlo (VMC) method are extensively improved to overcome the biases coming from the assumed variational form of the wave functions. We construct a highly generalized variational form by introducing a large number of variational parameters to the Gutzwiller-Jastrow factor as well as to the one-body part. Moreover, the projection operator to restore the symmetry of the wave function is introduced. These improvements enable to treat fluctuations with long-ranged as well as short-ranged correlations. A highly generalized wave function is implemented by the Pfaffians introduced by Bouchaud et al., together with the stochastic reconfiguration method introduced by Sorella for the parameter optimization. Our framework offers much higher accuracy for strongly correlated electron systems than the conventional variational Monte Carlo methods.

arXiv:0805.4457Journal of the Physical Society of JapanOct 27, 2008147 citations

Variational Monte Carlo Method Combined with Quantum-Number Projection and Multi-Variable Optimization(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

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Variational Monte Carlo Method Combined with Quantum-Number Projection and Multi-Variable Optimization(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

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