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Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

The Journal of chemical physics, 2013-09, Vol.139 (11), p.114101-114101

2013

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The embedded many-body expansion for energetics of molecular crystals

The Journal of chemical physics, 2012-10, Vol.137 (16), p.164102-164102

2012

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Extension of molecular electronic structure methods to the solid state : computation of the cohesive energy of lithium hydride

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (44), p.5178-5180

2006

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Comparison of the incremental and hierarchical methods for crystalline neon

Journal of physics. Condensed matter, 2010-02, Vol.22 (7), p.074201-074201

2010

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Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

The Journal of chemical physics, 2012-06, Vol.136 (24), p.244105-244105

2012

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Efficient exact exchange approximations in density-functional theory

The Journal of chemical physics, 2005-10, Vol.123 (16), p.164116-164116-11

2005

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Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations

The Journal of chemical physics, 2015-09, Vol.143 (10), p.102812-102812

2015

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Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations

The Journal of chemical physics, 2004-07, Vol.121 (2), p.737-750

2004

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Poisson equation in the Kohn-Sham Coulomb problem

Physical review letters, 2001-10, Vol.87 (16), p.163001-163001, Article 163001

2001

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An approximate density-functional method using the Harris-Foulkes functional

The Journal of chemical physics, 2011-08, Vol.135 (8), p.084105-084105-6

2011

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Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry

Physical review. B, Condensed matter and materials physics, 2010-10, Vol.82 (16), Article 165431

2010

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High-precision calculation of Hartree-Fock energy of crystals

Journal of computational chemistry, 2008-10, Vol.29 (13), p.2098-2106

2008

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Automatic code generation in density functional theory

Computer physics communications, 2001-05, Vol.136 (3), p.310-318

2001

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Comment on: “Transforms for idempotency purification of density matrices in linear-scaling electronic-structure calculations” [Chem. Phys. Lett. 340 (2001) 552–558]

Chemical physics letters, 2002-03, Vol.354 (5), p.527-528

2002

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The Poisson equation in density fitting for the Kohn-Sham Coulomb problem

The Journal of chemical physics, 2001-11, Vol.115 (20), p.9144-9148

2001

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Density matrix functional theory in average and relative coordinates

Chemical physics letters, 2001-03, Vol.335 (5), p.409-419

2001

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A theoretical study of the electronic spectroscopy of the SiF3 radical

Chemical physics letters, 2001-07, Vol.342 (5-6), p.599-602

2001

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Calculation of properties of crystalline lithium hydride using correlated wave function theory

Physical review. B, Condensed matter and materials physics, 2009-10, Vol.80 (16), Article 165109

2009

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Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations

The Journal of chemical physics, 2015-07, Vol.143 (10)

2015

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N-electron multi-configurational spin-coupled wavefunctions for Feshbach resonances

Journal of physics. B, Atomic, molecular, and optical physics, 1999-04, Vol.32 (8), p.1933-1939

1999

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State-selective optimization of multiconfigurational spin-coupled wavefunctions

Journal of physics. B, Atomic, molecular, and optical physics, 1998-03, Vol.31 (5), p.949-962

1998

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Spin-coupled theory of resonances: preliminary calculations on s-wave helium

Journal of physics. B, Atomic, molecular, and optical physics, 1997-08, Vol.30 (15), p.3343-3354

1997

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Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

The Journal of chemical physics, 2003-05, Vol.118 (18), p.8149-8160

2003

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Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals

Physical chemistry chemical physics : PCCP, 2003-01, Vol.5 (16), p.3349-3358

2003

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Explicitly correlated second-order perturbation theory using density fitting and local approximations

The Journal of chemical physics, 2006-02, Vol.124 (5), p.054114-054114-12

2006

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Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

The embedded many-body expansion for energetics of molecular crystals

Extension of molecular electronic structure methods to the solid state : computation of the cohesive energy of lithium hydride

Comparison of the incremental and hierarchical methods for crystalline neon

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

Efficient exact exchange approximations in density-functional theory

Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations

Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations

Poisson equation in the Kohn-Sham Coulomb problem

An approximate density-functional method using the Harris-Foulkes functional

Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry

High-precision calculation of Hartree-Fock energy of crystals

Automatic code generation in density functional theory

Comment on: “Transforms for idempotency purification of density matrices in linear-scaling electronic-structure calculations” [Chem. Phys. Lett. 340 (2001) 552–558]

The Poisson equation in density fitting for the Kohn-Sham Coulomb problem

Density matrix functional theory in average and relative coordinates

A theoretical study of the electronic spectroscopy of the SiF3 radical

Calculation of properties of crystalline lithium hydride using correlated wave function theory

Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations

N-electron multi-configurational spin-coupled wavefunctions for Feshbach resonances

State-selective optimization of multiconfigurational spin-coupled wavefunctions

Spin-coupled theory of resonances: preliminary calculations on s-wave helium

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals

Explicitly correlated second-order perturbation theory using density fitting and local approximations

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