Investigating Quantum Monte Carlo, Electronic Structure Theory
Publications
Found 90 results
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Submitted. Efficient heat-bath sampling in Fock space.
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2015. Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations. {Journal of Computational Physics}. {287}:{77}.
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2015. Introduction to the variational and diffusion Monte Carlo methods. Advances in Quantum Chemistry. {73}
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2015. Observations on variational and projector Monte Carlo methods. {JOURNAL OF CHEMICAL PHYSICS}. {143}
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2014. Energy density functionals from the strong-coupling limit applied to the anions of the He isoelectronic series. JOURNAL OF CHEMICAL PHYSICS. 140
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2014. Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer. JOURNAL OF CHEMICAL PHYSICS. 140
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2013. Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory. Phys. Rev. A. 88
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2013. Zigzag Phase Transition in Quantum Wires. Phys. Rev. Lett.. 110
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2012. Approaching chemical accuracy with quantum Monte Carlo. J. Chem. Phys.. 136
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2012. Optimizing large parameter sets in variational quantum Monte Carlo. Phys. Rev. B. 85
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2012. Quantum Monte Carlo Calculations of Electronic Excitation Energies: The Case of the Singlet n→π∗ (CO) Transition in Acrolein . Advances in the Theory of Quantum Systems in Chemistry and Physics and Physics. B22:343-351.
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2012. Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of Hydrogen rings. Advances in Quantum Monte Carlo. 1094:53-63.
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2012. Semistochastic Projector Monte Carlo Method. Phys. Rev. Lett.. 109
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2011. Basis set construction for molecular electronic structure theory: Natural orbital and Gauss-Slater basis for smooth pseudopotentials. J. Chem. Phys.. 134
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2011. Quantum Monte Carlo with Jastrow-valence-bond wave functions. J. Chem. Phys.. 134
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2010. Compact and flexible basis functions for quantum Monte Carlo calculations. J. Chem. Phys.. 132
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2009. Approximating strongly correlated wave functions with correlator product states. Phys. Rev. B. 80
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2009. Excited states of methylene from quantum Monte Carlo. J. Chem. Phys.. 131
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2009. Localization in an inhomogeneous quantum wire. Phys. Rev. B. 80
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2009. Optimal wave functions for diffusion Monte Carlo. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 237}, Meeting Abstract = {87-COMP
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2009. Path to Wigner localization in circular quantum dots. Phys. Rev. B. 79
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2009. Quantum Monte Carlo study of low-lying electronic states and thermochemistry of small molecules. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 238}, Meeting Abstract = {343-COMP
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2009. Quantum Monte Carlo study of methylene excited states. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 238}, Meeting Abstract = {344-COMP
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2009. Recent advances in quantum Monte Carlo for quantum chemistry: Optimization of wave functions and calculation of observables. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 237}, Meeting Abstract = {89-COMP
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2009. Static and dynamic correlation effects in quantum Monte Carlo methods. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 238}, Meeting Abstract = {266-PHYS
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2008. Fixed-node diffusion Monte Carlo study of the structures of m-benzyne. J. Chem. Phys.. 128
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2008. Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules. J. Chem. Phys.. 128
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2008. Interaction-induced strong localization in quantum dots. Phys. Rev. B. 77
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2008. Quantum Monte Carlo algorithms for electronic structure at the petascale; the endstation project - art. no. 012057. SCIDAC 2008: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING. 125:12057.
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2008. Quantum Monte Carlo study of the cooperative binding of NO(2) to fragment models of carbon nanotubes. CHEMICAL PHYSICS Lett.. 466:170-175.
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2007. Alleviation of the fermion-sign problem by optimization of many-body wave functions. Phys. Rev. Lett.. 98
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2007. Incipient Wigner localization in circular quantum dots. Phys. Rev. B. 76
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2007. Optimization of quantum Monte Carlo wave functions by energy minimization. J. Chem. Phys.. 126
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2007. Questioning the existence of a unique ground-state structure for Si clusters. Phys. Rev. B. 75
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2007. Spin- and charge-density excitations in quantum dots via Quantum Monte Carlo simulation. Physica STATUS SOLIDI B-BASIC SOLID STATE PHYSICS. 244:2317-2321.
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2007. Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density. J. Chem. Phys.. 126
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2006. Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects. Phys. Rev. B. 74
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2006. Correlation-induced inhomogeneity in circular quantumdots. NATURE PHYSICS. 2:336-340.
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2006. Electronic structure of intrinsic defects in crystalline germanium telluride. Phys. Rev. B. 73
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2005. Composite-fermion antiparticle description of the hole excitation in a maximum-density droplet with a small number of electrons. Phys. Rev. B. 72
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2005. Energy and variance optimization of many-body wave functions. Phys. Rev. Lett.. 94
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2005. Interaction effects in the mesoscopic regime: A quantum Monte Carlo study of irregular quantum dotsInteraction effects in the mesoscopic regime: A quantum Monte Carlo study of irregular quantum dots. Phys. Rev. B. 71
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2005. Maximum-density droplet to lower-density droplet transition in quantum dots. Phys. Rev. B. 72
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2005. Quantum Monte Carlo study of composite fermions in quantum dots: The effect of Landau-level mixing. Phys. Rev. B. 72
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2003. Diffusion Monte Carlo studies of excitation energies in solids and quantum dots.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 226:U338.
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2002. Investigation of excitation energies and Hund's rule in open shell quantum dots by diffusion Monte Carlo. EUROPEAN PHYSICAL JOURNAL B. 27:385-392.
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2000. Correlated sampling in quantum Monte Carlo: A route to forces. Phys. Rev. B. 61:R16291-R16294.
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2000. Diffusion Monte Carlo study of circular quantum dots. Phys. Rev. B. 62:8120-8125.