Gaussian and plane-wave mixed density fitting for periodic systems

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

doi:10.1063/1.4998644

Title: Gaussian and plane-wave mixed density fitting for periodic systems

Abstract

We present a mixed density fitting scheme that utilizes both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations

Authors:

^[1];

^[2]; McClain, James D. ^[1]; Chan, Garnet Kin-Lic ^[1]

California Inst. of Technology (CalTech), Pasadena, CA (United States)
Univ. of Chicago, IL (United States)

Publication Date:: Tue Oct 31 00:00:00 EDT 2017

Research Org.:: Princeton Univ., NJ (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1527169

Alternate Identifier(s):: OSTI ID: 1406143

Grant/Contract Number:: SC0008624

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 147; Journal Issue: 16; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Sun, Qiming, Berkelbach, Timothy C., McClain, James D., and Chan, Garnet Kin-Lic. Gaussian and plane-wave mixed density fitting for periodic systems.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4998644.

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                    Sun, Qiming, Berkelbach, Timothy C., McClain, James D., & Chan, Garnet Kin-Lic. Gaussian and plane-wave mixed density fitting for periodic systems.  United States.  https://doi.org/10.1063/1.4998644

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                    Sun, Qiming, Berkelbach, Timothy C., McClain, James D., and Chan, Garnet Kin-Lic. Tue .  
"Gaussian and plane-wave mixed density fitting for periodic systems".  United States.  https://doi.org/10.1063/1.4998644.  https://www.osti.gov/servlets/purl/1527169.

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@article{osti_1527169,

  title        = {Gaussian and plane-wave mixed density fitting for periodic systems},

  author       = {Sun, Qiming and Berkelbach, Timothy C. and McClain, James D. and Chan, Garnet Kin-Lic},

  abstractNote = {We present a mixed density fitting scheme that utilizes both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations},

  doi          = {10.1063/1.4998644},

  journal      = {Journal of Chemical Physics},

  number       = 16,

  volume       = 147,

  place        = {United States},

  year         = {Tue Oct 31 00:00:00 EDT 2017},

  month        = {Tue Oct 31 00:00:00 EDT 2017}

}

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https://doi.org/10.1063/1.4998644

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Cited by: 60 works

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TABLE I: Even-tempered basis, αβⁱ, i = 0, . . . , n − 1.

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Works referencing / citing this record:

Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
journal, October 2018

Zhang, Shuai; Malone, Fionn D.; Morales, Miguel A.
The Journal of Chemical Physics, Vol. 149, Issue 16
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Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory
text, January 2019

Zhu, Tianyu; Cui, Zhi-Hao; Chan, Garnet Kin-Lic
arXiv
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Holomorphic Density Functional Theory
text, January 2020

Zarotiadis, Rhiannon A.; Burton, Hugh G. A.; Thom, Alex J. W.
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Exact Exchange with Range-separated Algorithm for Thermodynamic Limit of Periodic Hartree-Fock Theory
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Sun, Qiming
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An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
journal, May 2019

Mihm, Tina N.; McIsaac, Alexandra R.; Shepherd, James J.
The Journal of Chemical Physics, Vol. 150, Issue 19
DOI: 10.1063/1.5091445

An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
text, January 2019

Mihm, Tina N.; McIsaac, Alexandra R.; Shepherd, James J.
arXiv
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Mardirossian, Narbe; McClain, James D.; Chan, Garnet Kin-Lic
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Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure
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Physical Review B, Vol. 100, Issue 4
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Ab initio Quantum Simulation of Strongly Correlated Materials with Quantum Embedding
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Cao, Changsu; Sun, Jinzhao; Yuan, Xiao
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Title: Gaussian and plane-wave mixed density fitting for periodic systems

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Fast and accurate Coulomb calculation with Gaussian functions journal, February 2005

Simplifications in the generation and transformation of two-electron integrals in molecular calculations journal, October 1977

Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation journal, May 2003

CP2K: Atomistic simulations of condensed matter systems text, January 2014

Resolution of identity approximation for the Coulomb term in molecular and periodic systems journal, December 2009

On some approximations in applications of X α theory journal, October 1979

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Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations journal, May 2003

Coulombic potential energy integrals and approximations journal, May 1973

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency journal, April 2009

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach journal, April 2005

Linear scaling density fitting journal, November 2006

A hybrid Gaussian and plane wave density functional scheme journal, October 1997

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The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations journal, December 1999

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Electron correlation in the condensed phase from a resolution of identity approach based on the gaussian and plane waves scheme text, January 2013

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Molecular gradients and hessians implemented in density functional theory journal, January 1993

Robust and variational fitting journal, January 2000

Auxiliary basis expansions for large-scale electronic structure calculations journal, April 2005

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency journal, September 1998

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications journal, October 2008

Variational fitting methods for electronic structure calculations journal, November 2010

Fitting of local densities in periodic systems journal, August 2008

All-electron ab-initio molecular dynamics journal, January 2000

On the Beebe-Linderberg two-electron integral approximation journal, December 1986

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange journal, February 2009

Cutoff Errors in the Ewald Summation Formulae for Point Charge Systems journal, January 1992

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition journal, March 2012

Integral approximations for LCAO-SCF calculations journal, October 1993

cp2k: atomistic simulations of condensed matter systems journal, June 2013

Separable dual-space Gaussian pseudopotentials journal, July 1996

Ab Initio Quantum Simulation in Solid State Chemistry book, January 2005

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Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory text, January 2019

Holomorphic Density Functional Theory text, January 2020

Exact Exchange with Range-separated Algorithm for Thermodynamic Limit of Periodic Hartree-Fock Theory preprint, January 2020

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Fast and accurate Coulomb calculation with Gaussian functions
journal, February 2005

Simplifications in the generation and transformation of two-electron integrals in molecular calculations
journal, October 1977

Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation
journal, May 2003

CP2K: Atomistic simulations of condensed matter systems
text, January 2014

Resolution of identity approximation for the Coulomb term in molecular and periodic systems
journal, December 2009

On some approximations in applications of X α theory
journal, October 1979

The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basis
journal, November 2002

Efficient pseudospectral methods for density functional calculations
journal, June 2000

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
journal, May 2003

Coulombic potential energy integrals and approximations
journal, May 1973

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
journal, April 2009

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

Linear scaling density fitting
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A hybrid Gaussian and plane wave density functional scheme
journal, October 1997

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
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Gaussian-based coupled-cluster theory for the ground state and band structure of solids
preprint, January 2017

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids
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The Poisson equation in density fitting for the Kohn-Sham Coulomb problem
journal, November 2001

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New developments in the Fourier transform Coulomb method: Efficient and accurate localization of the filtered core functions and implementation of the Coulomb energy forces
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text, January 2013

Gaussian basis density functional theory for systems periodic in two or three dimensions: Energy and forces
journal, December 1996

Molecular gradients and hessians implemented in density functional theory
journal, January 1993

Robust and variational fitting
journal, January 2000

Auxiliary basis expansions for large-scale electronic structure calculations
journal, April 2005

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
journal, September 1998

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
journal, October 2008

Variational fitting methods for electronic structure calculations
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Fitting of local densities in periodic systems
journal, August 2008

All-electron ab-initio molecular dynamics
journal, January 2000

On the Beebe-Linderberg two-electron integral approximation
journal, December 1986

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
journal, February 2009

Cutoff Errors in the Ewald Summation Formulae for Point Charge Systems
journal, January 1992

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition
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Integral approximations for LCAO-SCF calculations
journal, October 1993

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journal, June 2013

Separable dual-space Gaussian pseudopotentials
journal, July 1996

Ab Initio Quantum Simulation in Solid State Chemistry
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P y SCF: the Python-based simulations of chemistry framework : The PySCF program
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Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
journal, October 2018

Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory
text, January 2019

Holomorphic Density Functional Theory
text, January 2020

Exact Exchange with Range-separated Algorithm for Thermodynamic Limit of Periodic Hartree-Fock Theory
preprint, January 2020

An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
journal, May 2019

An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
text, January 2019

Lowering of the complexity of quantum chemistry methods by choice of representation
journal, January 2018

Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure
journal, July 2019

Ab initio Quantum Simulation of Strongly Correlated Materials with Quantum Embedding
text, January 2022