skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2)

Abstract

We report porting of the Divide‐Expand‐Consolidate Resolution of the Identity second‐order Møller–Plesset perturbation (DEC‐RI‐MP2) method to the graphic processing units (GPUs) using OpenACC compiler directives. It is shown that the OpenACC compiler directives implementation efficiently accelerates the rate‐determining step of the DEC‐RI‐MP2 method with minor implementation effort. Moreover, the GPU acceleration results in a better load balance and thus in an overall scaling improvement of the DEC algorithm. The resulting cross‐platform hybrid MPI/OpenMP/OpenACC implementation has scalable and portable performance on heterogeneous HPC architectures. The GPU‐enabled code was benchmarked using a reduced version of the S12L test set of Stefan Grimme (Grimme, Chem. Eur. J. 2012, 18, 9955) consisting of supramolecular complexes up to 158 atoms and 4292 contracted basis functions (cc‐pVTZ). The test set results demonstrate the general applicability of the DEC‐RI‐MP2 method showing results consistent with the DEC‐RI‐MP2 introductory paper (Baudin et al., J. Chem. Phys. 2016, 144, 054102) on molecules of complicated electronic structures. © 2016 Wiley Periodicals, Inc.

Authors:
 [1];  [1]
  1. Department of Chemistry, qLeap Center for Theoretical Chemistry, University of Aarhus, DK-8000 Århus C Denmark
Publication Date:
Research Org.:
Oak Ridge National Laboratory, Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565538
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Computational Chemistry
Additional Journal Information:
Journal Volume: 38; Journal Issue: 4; Journal ID: ISSN 0192-8651
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
Chemistry

Citation Formats

Bykov, Dmytro, and Kjaergaard, Thomas. The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2). United States: N. p., 2016. Web. doi:10.1002/jcc.24678.
Bykov, Dmytro, & Kjaergaard, Thomas. The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2). United States. doi:10.1002/jcc.24678.
Bykov, Dmytro, and Kjaergaard, Thomas. Wed . "The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2)". United States. doi:10.1002/jcc.24678.
@article{osti_1565538,
title = {The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2)},
author = {Bykov, Dmytro and Kjaergaard, Thomas},
abstractNote = {We report porting of the Divide‐Expand‐Consolidate Resolution of the Identity second‐order Møller–Plesset perturbation (DEC‐RI‐MP2) method to the graphic processing units (GPUs) using OpenACC compiler directives. It is shown that the OpenACC compiler directives implementation efficiently accelerates the rate‐determining step of the DEC‐RI‐MP2 method with minor implementation effort. Moreover, the GPU acceleration results in a better load balance and thus in an overall scaling improvement of the DEC algorithm. The resulting cross‐platform hybrid MPI/OpenMP/OpenACC implementation has scalable and portable performance on heterogeneous HPC architectures. The GPU‐enabled code was benchmarked using a reduced version of the S12L test set of Stefan Grimme (Grimme, Chem. Eur. J. 2012, 18, 9955) consisting of supramolecular complexes up to 158 atoms and 4292 contracted basis functions (cc‐pVTZ). The test set results demonstrate the general applicability of the DEC‐RI‐MP2 method showing results consistent with the DEC‐RI‐MP2 introductory paper (Baudin et al., J. Chem. Phys. 2016, 144, 054102) on molecules of complicated electronic structures. © 2016 Wiley Periodicals, Inc.},
doi = {10.1002/jcc.24678},
journal = {Journal of Computational Chemistry},
issn = {0192-8651},
number = 4,
volume = 38,
place = {United States},
year = {2016},
month = {12}
}

Works referenced in this record:

Localizability of dynamic electron correlation
journal, September 1983


Local Treatment of Electron Correlation
journal, October 1993


Local treatment of electron correlation in coupled cluster theory
journal, April 1996

  • Hampel, Claudia; Werner, Hans‐Joachim
  • The Journal of Chemical Physics, Vol. 104, Issue 16
  • DOI: 10.1063/1.471289

Low-order scaling local electron correlation methods. I. Linear scaling local MP2
journal, October 1999

  • Schütz, Martin; Hetzer, Georg; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 111, Issue 13
  • DOI: 10.1063/1.479957

Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
journal, January 2001

  • Schütz, Martin; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 114, Issue 2
  • DOI: 10.1063/1.1330207

An efficient local coupled cluster method for accurate thermochemistry of large systems
journal, October 2011

  • Werner, Hans-Joachim; Schütz, Martin
  • The Journal of Chemical Physics, Vol. 135, Issue 14
  • DOI: 10.1063/1.3641642

Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms: Møller-Plesset perturbation theory
journal, May 2011

  • Cremer, Dieter
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 4
  • DOI: 10.1002/wcms.58

On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals
journal, April 2015

  • Köppl, Christoph; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 142, Issue 16
  • DOI: 10.1063/1.4918772

Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory
journal, March 2012

  • Kurashige, Yuki; Yang, Jun; Chan, Garnet K. -L.
  • The Journal of Chemical Physics, Vol. 136, Issue 12
  • DOI: 10.1063/1.3696962

M�ller-Plesset (MP2) perturbation theory for large molecules
journal, November 1993


Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems
journal, February 1999

  • Ayala, Philippe Y.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 110, Issue 8
  • DOI: 10.1063/1.478256

Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria
journal, February 2009

  • Doser, Bernd; Lambrecht, Daniel S.; Kussmann, Jörg
  • The Journal of Chemical Physics, Vol. 130, Issue 6
  • DOI: 10.1063/1.3072903

Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory
journal, January 2013

  • Maurer, Simon A.; Lambrecht, Daniel S.; Kussmann, Jörg
  • The Journal of Chemical Physics, Vol. 138, Issue 1
  • DOI: 10.1063/1.4770502

A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria
journal, April 2010

  • Doser, Bernd; Zienau, Jan; Clin, Lucien
  • Zeitschrift für Physikalische Chemie, Vol. 224, Issue 3-4
  • DOI: 10.1524/zpch.2010.6113

Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
journal, August 2007

  • Kobayashi, Masato; Imamura, Yutaka; Nakai, Hiromi
  • The Journal of Chemical Physics, Vol. 127, Issue 7
  • DOI: 10.1063/1.2761878

Large scale FMO-MP2 calculations on a massively parallel-vector computer
journal, May 2008


Fragment molecular orbital calculation using the RI-MP2 method
journal, May 2009


RI-MP2 Gradient Calculation of Large Molecules Using the Fragment Molecular Orbital Method
journal, January 2012

  • Ishikawa, Takeshi; Kuwata, Kazuo
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 3
  • DOI: 10.1021/jz201697x

Approximate ab initio energies by systematic molecular fragmentation
journal, April 2005

  • Deev, Vitali; Collins, Michael A.
  • The Journal of Chemical Physics, Vol. 122, Issue 15
  • DOI: 10.1063/1.1879792

The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy
journal, May 2006

  • He, Xiao; Zhang, John Z. H.
  • The Journal of Chemical Physics, Vol. 124, Issue 18
  • DOI: 10.1063/1.2194535

Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules
journal, March 2007

  • Li, Wei; Li, Shuhua; Jiang, Yuansheng
  • The Journal of Physical Chemistry A, Vol. 111, Issue 11
  • DOI: 10.1021/jp067721q

Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates
journal, May 2014

  • Li, Shuhua; Li, Wei; Ma, Jing
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar500038z

Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems
journal, June 2014

  • Guo, Yang; Li, Wei; Li, Shuhua
  • The Journal of Physical Chemistry A, Vol. 118, Issue 39
  • DOI: 10.1021/jp501976x

The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory
journal, September 2014


An Integral-Direct Linear-Scaling Second-Order Møller–Plesset Approach
journal, September 2016

  • Nagy, Péter R.; Samu, Gyula; Kállay, Mihály
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 10
  • DOI: 10.1021/acs.jctc.6b00732

Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters
journal, January 2009

  • Friedrich, Joachim; Dolg, Michael
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 2
  • DOI: 10.1021/ct800355e

A natural linear scaling coupled-cluster method
journal, January 2004

  • Flocke, N.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 121, Issue 22
  • DOI: 10.1063/1.1811606

Linear scaling coupled cluster method with correlation energy based error control
journal, July 2010

  • Ziółkowski, Marcin; Jansík, Branislav; Kjærgaard, Thomas
  • The Journal of Chemical Physics, Vol. 133, Issue 1
  • DOI: 10.1063/1.3456535

A Locality Analysis of the Divide–Expand–Consolidate Coupled Cluster Amplitude Equations
journal, May 2011

  • Kristensen, Kasper; Ziółkowski, Marcin; Jansík, Branislav
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 6
  • DOI: 10.1021/ct200114k

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme
journal, January 2012

  • Kristensen, Kasper; Høyvik, Ida-Marie; Jansik, Branislav
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 45
  • DOI: 10.1039/c2cp41958k

The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Møller-Plesset perturbation theory
journal, January 2012

  • Høyvik, Ida-Marie; Kristensen, Kasper; Jansik, Branislav
  • The Journal of Chemical Physics, Vol. 136, Issue 1
  • DOI: 10.1063/1.3667266

Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme
journal, September 2012

  • Kristensen, Kasper; Jørgensen, Poul; Jansík, Branislav
  • The Journal of Chemical Physics, Vol. 137, Issue 11
  • DOI: 10.1063/1.4752432

Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide–Expand–Consolidate CCSD(T) Model
journal, June 2015

  • Eriksen, Janus J.; Baudin, Pablo; Ettenhuber, Patrick
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00086

Maximum locality in occupied and virtual orbital spaces using a least-change strategy
journal, September 2009

  • Ziółkowski, Marcin; Jansík, Branislav; Jørgensen, Poul
  • The Journal of Chemical Physics, Vol. 131, Issue 12
  • DOI: 10.1063/1.3230604

Local orbitals by minimizing powers of the orbital variance
journal, May 2011

  • Jansík, Branislav; Høst, Stinne; Kristensen, Kasper
  • The Journal of Chemical Physics, Vol. 134, Issue 19
  • DOI: 10.1063/1.3590361

Orbital localization using fourth central moment minimization
journal, December 2012

  • Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4769866

Trust Region Minimization of Orbital Localization Functions
journal, August 2012

  • Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 9
  • DOI: 10.1021/ct300473g

Pipek-Mezey localization of occupied and virtual orbitals
journal, April 2013

  • H⊘yvik, Ida-Marie; Jansik, Branislav; J⊘rgensen, Poul
  • Journal of Computational Chemistry, Vol. 34, Issue 17
  • DOI: 10.1002/jcc.23281

A perspective on the localizability of Hartree–Fock orbitals
journal, November 2013

  • Høyvik, Ida-Marie; Kristensen, Kasper; Kjærgaard, Thomas
  • Theoretical Chemistry Accounts, Vol. 133, Issue 1
  • DOI: 10.1007/s00214-013-1417-x

Localized Atomic and Molecular Orbitals
journal, July 1963


Localized Atomic and Molecular Orbitals. II
journal, November 1965

  • Edmiston, Clyde; Ruedenberg, Klaus
  • The Journal of Chemical Physics, Vol. 43, Issue 10
  • DOI: 10.1063/1.1701520

A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions
journal, May 1989

  • Pipek, János; Mezey, Paul G.
  • The Journal of Chemical Physics, Vol. 90, Issue 9
  • DOI: 10.1063/1.456588

An efficient localization procedure for large systems using a sequential transformation strategy
journal, December 2014

  • Zhang, Chenyang; Li, Shuhua
  • The Journal of Chemical Physics, Vol. 141, Issue 24
  • DOI: 10.1063/1.4904292

The divide–expand–consolidate MP2 scheme goes massively parallel
journal, April 2013


Orbital spaces in the divide-expand-consolidate coupled cluster method
journal, April 2016

  • Ettenhuber, Patrick; Baudin, Pablo; Kjærgaard, Thomas
  • The Journal of Chemical Physics, Vol. 144, Issue 16
  • DOI: 10.1063/1.4947019

RI-MP2: first derivatives and global consistency
journal, October 1997

  • Weigend, Florian; Häser, Marco
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
  • DOI: 10.1007/s002140050269

Coulombic potential energy integrals and approximations
journal, May 1973

  • Whitten, J. L.
  • The Journal of Chemical Physics, Vol. 58, Issue 10
  • DOI: 10.1063/1.1679012

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

  • Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R.
  • The Journal of Chemical Physics, Vol. 71, Issue 8
  • DOI: 10.1063/1.438728

On first-row diatomic molecules and local density models
journal, January 1979

  • Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R.
  • The Journal of Chemical Physics, Vol. 71, Issue 12
  • DOI: 10.1063/1.438313

Ab initio calculations on large molecules: The multiplicative integral approximation
journal, September 1988


Integral approximations for LCAO-SCF calculations
journal, October 1993


Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers
journal, March 1996


Efficient parallel algorithm of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation (RI-MP2)
journal, January 2009

  • Katouda, Michio; Nagase, Shigeru
  • International Journal of Quantum Chemistry, Vol. 109, Issue 10
  • DOI: 10.1002/qua.22068

MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller–Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers
journal, November 2013

  • Katouda, Michio; Nakajima, Takahito
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400795v

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

  • Werner, Hans-Joachim; Manby, Frederick R.; Knowles, Peter J.
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564816

Density fitting in second-order linear-r12 Møller–Plesset perturbation theory
journal, September 2003

  • Manby, Frederick R.
  • The Journal of Chemical Physics, Vol. 119, Issue 9
  • DOI: 10.1063/1.1594713

Explicitly correlated second-order perturbation theory using density fitting and local approximations
journal, February 2006

  • Werner, Hans-Joachim; Manby, Frederick R.
  • The Journal of Chemical Physics, Vol. 124, Issue 5
  • DOI: 10.1063/1.2150817

Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units
journal, March 2008

  • Vogt, Leslie; Olivares-Amaya, Roberto; Kermes, Sean
  • The Journal of Physical Chemistry A, Vol. 112, Issue 10
  • DOI: 10.1021/jp0776762

Resolution of the identity atomic orbital Laplace transformed second order Møller–Plesset theory for nonconducting periodic systems
journal, January 2008

  • Izmaylov, Artur F.; Scuseria, Gustavo E.
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 23
  • DOI: 10.1039/b803274m

An approximate second-order Møller–Plesset perturbation approach for large molecular calculations
journal, August 2006


Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation
journal, August 2011

  • Maschio, Lorenzo
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 9
  • DOI: 10.1021/ct200352g

Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers
journal, September 2016

  • Katouda, Michio; Naruse, Akira; Hirano, Yukihiko
  • Journal of Computational Chemistry, Vol. 37, Issue 30
  • DOI: 10.1002/jcc.24491

The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development
journal, October 1997

  • Kendall, Rick A.; Früchtl, Herbert A.
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
  • DOI: 10.1007/s002140050249

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
journal, February 2002

  • Weigend, Florian; Köhn, Andreas; Hättig, Christof
  • The Journal of Chemical Physics, Vol. 116, Issue 8
  • DOI: 10.1063/1.1445115

Unbiased auxiliary basis sets for accurate two-electron integral approximations
journal, September 2007

  • Aquilante, Francesco; Lindh, Roland; Bondo Pedersen, Thomas
  • The Journal of Chemical Physics, Vol. 127, Issue 11
  • DOI: 10.1063/1.2777146

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

  • Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo
  • The Journal of Chemical Physics, Vol. 130, Issue 15
  • DOI: 10.1063/1.3116784

Reduced scaling in electronic structure calculations using Cholesky decompositions
journal, June 2003

  • Koch, Henrik; Sánchez de Merás, Alfredo; Pedersen, Thomas Bondo
  • The Journal of Chemical Physics, Vol. 118, Issue 21
  • DOI: 10.1063/1.1578621

GPU-accelerated molecular modeling coming of age
journal, September 2010

  • Stone, John E.; Hardy, David J.; Ufimtsev, Ivan S.
  • Journal of Molecular Graphics and Modelling, Vol. 29, Issue 2
  • DOI: 10.1016/j.jmgm.2010.06.010

Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi
journal, February 2014

  • Leang, Sarom S.; Rendell, Alistair P.; Gordon, Mark S.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 3
  • DOI: 10.1021/ct4010596

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
journal, January 2008

  • Ufimtsev, Ivan S.; Martínez, Todd J.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 2
  • DOI: 10.1021/ct700268q

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)
journal, March 2011

  • Luehr, Nathan; Ufimtsev, Ivan S.; Martínez, Todd J.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 4
  • DOI: 10.1021/ct100701w

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units
journal, February 2010

  • Asadchev, Andrey; Allada, Veerendra; Felder, Jacob
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 3
  • DOI: 10.1021/ct9005079

Accelerating Density Functional Calculations with Graphics Processing Unit
journal, July 2008

  • Yasuda, Koji
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 8
  • DOI: 10.1021/ct8001046

GPU Accelerated Implementation of Density Functional Theory for Hybrid QM/MM Simulations
journal, February 2014

  • Nitsche, Matías A.; Ferreria, Manuel; Mocskos, Esteban E.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 3
  • DOI: 10.1021/ct400308n

Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method
journal, April 2011

  • DePrince, A. Eugene; Hammond, Jeff R.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct100584w

GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems
journal, April 2011

  • Ma, Wenjing; Krishnamoorthy, Sriram; Villa, Oreste
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct1007247

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
journal, June 2015

  • Hohenstein, Edward G.; Luehr, Nathan; Ufimtsev, Ivan S.
  • The Journal of Chemical Physics, Vol. 142, Issue 22
  • DOI: 10.1063/1.4921956

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU Systems
journal, March 2013

  • Bhaskaran-Nair, Kiran; Ma, Wenjing; Krishnamoorthy, Sriram
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 4
  • DOI: 10.1021/ct301130u

Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units
journal, September 2015

  • Fales, B. Scott; Levine, Benjamin G.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 10
  • DOI: 10.1021/acs.jctc.5b00634

Monte Carlo MP2 on Many Graphical Processing Units
journal, September 2016

  • Doran, Alexander E.; Hirata, So
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 10
  • DOI: 10.1021/acs.jctc.6b00588

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
journal, July 2012


Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model
journal, February 2016

  • Baudin, Pablo; Ettenhuber, Patrick; Reine, Simen
  • The Journal of Chemical Physics, Vol. 144, Issue 5
  • DOI: 10.1063/1.4940732

The Dalton quantum chemistry program system: The Dalton program
journal, September 2013

  • Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3
  • DOI: 10.1002/wcms.1172

The ORCA program system: The ORCA program system
journal, June 2011

  • Neese, Frank
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
  • DOI: 10.1002/wcms.81

Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
journal, April 1999

  • Wilson, Angela K.; Woon, David E.; Peterson, Kirk A.
  • The Journal of Chemical Physics, Vol. 110, Issue 16
  • DOI: 10.1063/1.478678