Gaussian and plane-wave mixed density fitting for periodic systems

Qiming Sun; Timothy C. Berkelbach; James D. McClain; Garnet Kin-Lic Chan

doi:10.1063/1.4998644

Gaussian and plane-wave mixed density fitting for periodic systems

The Journal of Chemical Physics ◽

10.1063/1.4998644 ◽

2017 ◽

Vol 147 (16) ◽

pp. 164119 ◽

Cited By ~ 23

Author(s):

Qiming Sun ◽

Timothy C. Berkelbach ◽

James D. McClain ◽

Garnet Kin-Lic Chan

Keyword(s):

Plane Wave ◽

Periodic Systems ◽

Density Fitting

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Realizing Effective Cubic-Scaling Coulomb Hole Plus Screened Exchange Approximation in Periodic Systems via Interpolative Separable Density Fitting with a Plane-Wave Basis Set

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c03762 ◽

2021 ◽

Vol 125 (34) ◽

pp. 7545-7557

Author(s):

Huanhuan Ma ◽

Lei Wang ◽

Lingyun Wan ◽

Jielan Li ◽

Xinming Qin ◽

...

Keyword(s):

Plane Wave ◽

Basis Set ◽

Periodic Systems ◽

Density Fitting ◽

Coulomb Hole ◽

Screened Exchange ◽

Exchange Approximation

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Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation

Journal of Chemical Theory and Computation ◽

10.1021/ct200352g ◽

2011 ◽

Vol 7 (9) ◽

pp. 2818-2830 ◽

Cited By ~ 52

Author(s):

Lorenzo Maschio

Keyword(s):

Parallel Implementation ◽

Periodic Systems ◽

Density Fitting

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Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00252 ◽

2015 ◽

Vol 11 (7) ◽

pp. 3029-3041 ◽

Cited By ~ 27

Author(s):

Roman Łazarski ◽

Asbjörn M. Burow ◽

Marek Sierka

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Periodic Systems ◽

Fast Multipole ◽

Functional Theory ◽

Fast Multipole Methods ◽

Density Fitting ◽

Multipole Methods

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Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct300002t ◽

2012 ◽

Vol 8 (6) ◽

pp. 1902-1911 ◽

Cited By ~ 102

Author(s):

Benjamin D. Dunnington ◽

J. R. Schmidt

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Density Functional ◽

Natural Bond Orbital ◽

Natural Bond Orbital Analysis ◽

Periodic Systems ◽

Functional Theory ◽

Orbital Analysis

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Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor

Journal of Computational Chemistry ◽

10.1002/jcc.26033 ◽

2019 ◽

Vol 40 (29) ◽

pp. 2563-2570 ◽

Cited By ~ 2

Author(s):

Martin Becker ◽

Marek Sierka

Keyword(s):

Density Functional Theory ◽

Stress Tensor ◽

Density Functional ◽

Fast Multipole Method ◽

Periodic Systems ◽

Fast Multipole ◽

Functional Theory ◽

Density Fitting ◽

Multipole Method

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GW Method for Extended, Periodic Systems with a Mixed Slater-Orbital/Plane-Wave Basis and Fourier Transform Techniques

Advances in Quantum Chemistry ◽

10.1016/s0065-3276(05)48004-1 ◽

2005 ◽

pp. 35-45 ◽

Cited By ~ 2

Author(s):

Hendrik J. Monkhorst

Keyword(s):

Fourier Transform ◽

Plane Wave ◽

Orbital Plane ◽

Periodic Systems ◽

Slater Orbital

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Erratum: “Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon” [J. Chem. Phys. 127, 164712 (2007)]

The Journal of Chemical Physics ◽

10.1063/5.0005883 ◽

2020 ◽

Vol 152 (11) ◽

pp. 119901

Author(s):

Chris-Kriton Skylaris ◽

Peter D. Haynes

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Density Functional ◽

Crystalline Silicon ◽

Chem Phys ◽

Periodic Systems ◽

Linear Scaling ◽

Functional Theory

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Density fitting in periodic systems: Application to TDHF in diamond and oxides

The Journal of Chemical Physics ◽

10.1063/5.0014106 ◽

2020 ◽

Vol 153 (6) ◽

pp. 064107

Author(s):

C. H. Patterson

Keyword(s):

Periodic Systems ◽

Density Fitting ◽

Fitting In

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Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients

Journal of Computational Chemistry ◽

10.1002/jcc.24477 ◽

2016 ◽

Vol 37 (28) ◽

pp. 2518-2526 ◽

Cited By ~ 16

Author(s):

Roman Łazarski ◽

Asbjörn Manfred Burow ◽

Lukáš Grajciar ◽

Marek Sierka

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Fast Multipole Method ◽

Periodic Systems ◽

Fast Multipole ◽

Functional Theory ◽

Density Fitting ◽

Multipole Method ◽

Analytical Gradients

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Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis

International Journal of Quantum Chemistry ◽

10.1002/qua.21930 ◽

2009 ◽

Vol 109 (6) ◽

pp. 1237-1242 ◽

Cited By ~ 5

Author(s):

Petr Čársky

Keyword(s):

Plane Wave ◽

Ab Initio Calculations ◽

Ab Initio ◽

Density Fitting ◽

Derivatives Of ◽

Coulomb Integrals

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