Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting

The Journal of Chemical Physics ◽

10.1063/5.0016856 ◽

2020 ◽

Vol 153 (12) ◽

pp. 124116

Author(s):

Xiao Wang ◽

Cannada A. Lewis ◽

Edward F. Valeev

Keyword(s):

Atomic Density ◽

Periodic Systems ◽

Density Fitting ◽

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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 ◽

Author(s):

Lorenzo Maschio

Keyword(s):

Parallel Implementation ◽

Periodic Systems ◽

Density Fitting

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Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller–Plesset Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00820 ◽

2019 ◽

Vol 16 (1) ◽

pp. 243-263 ◽

Author(s):

Joonho Lee ◽

Lin Lin ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Third Order ◽

Density Fitting ◽

Exact Exchange ◽

Moller Plesset ◽

Plesset Perturbation Theory

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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 ◽

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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Exact-exchange Hartree–Fock calculations for periodic systems

Philosophical Magazine B ◽

10.1080/01418638108223563 ◽

1981 ◽

Vol 44 (3) ◽

pp. 413-418 ◽

Author(s):

G. Angonoa ◽

R. Dovesi ◽

C. Pisani ◽

C. Roetti

Keyword(s):

Periodic Systems ◽

Hartree Fock ◽

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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 ◽

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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Exact–exchange Hartree–Fock calculations for periodic systems

Philosophical Magazine B ◽

10.1080/01418638108223564 ◽

1981 ◽

Vol 44 (3) ◽

pp. 419-425 ◽

Author(s):

M. Causγ ◽

R. Dovesi ◽

C. Pisani ◽

C. Roetti

Keyword(s):

Periodic Systems ◽

Hartree Fock ◽

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Exact-exchange Hartree-Fock calculations for periodic systems. IV. Ground-state properties of cubic boron nitride.

Physical Review B ◽

10.1103/physrevb.24.4170 ◽

1981 ◽

Vol 24 (8) ◽

pp. 4170-4176 ◽

Author(s):

R. Dovesi ◽

C. Pisani ◽

C. Roetti ◽

P. Dellarole

Keyword(s):

Boron Nitride ◽

Ground State ◽

Cubic Boron Nitride ◽

Periodic Systems ◽

Hartree Fock ◽

Ground State Properties ◽

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Exact-exchange Hartree-Fock calculations for periodic systems. II. Results for graphite and hexagonal boron nitride

International Journal of Quantum Chemistry ◽

10.1002/qua.560170312 ◽

1980 ◽

Vol 17 (3) ◽

pp. 517-529 ◽

Author(s):

R. Dovesi ◽

C. Pisani ◽

C. Roetti

Keyword(s):

Boron Nitride ◽

Hexagonal Boron Nitride ◽

Periodic Systems ◽

Hartree Fock ◽

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Exact-exchange Hartree-Fock calculations for periodic systems. I. Illustration of the method

International Journal of Quantum Chemistry ◽

10.1002/qua.560170311 ◽

1980 ◽

Vol 17 (3) ◽

pp. 501-516 ◽

Author(s):

C. Pisani ◽

R. Dovesi

Keyword(s):

Periodic Systems ◽

Hartree Fock ◽

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Exact-exchange Hartree-Fock calculations for periodic systems. III. Ground-state properties of diamond

Physical Review B ◽

10.1103/physrevb.22.5936 ◽

1980 ◽

Vol 22 (12) ◽

pp. 5936-5944 ◽

Author(s):

R. Dovesi ◽

C. Pisani ◽

F. Ricca ◽

C. Roetti

Keyword(s):

Ground State ◽

Periodic Systems ◽

Hartree Fock ◽

Ground State Properties ◽

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