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The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4973710· OSTI ID:1565591
 [1]
  1. Aarhus Univ. (Denmark)
+ Show Author Affiliations

The divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-RI-MP2) theory method introduced in Baudin et al. [J. Chem. Phys. 144, 054102 (2016)] is greatly improved by introducing the Laplace transform of the orbital energy denominator in order to construct the double amplitudes directly in the local basis. Moreover, our paper introduces the auxiliary reduction procedure, which reduces the set of the auxiliary functions employed in the individual fragments. The resulting Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation method is applied to the insulin molecule where we obtain a factor 9.5 speedup compared to the DEC-RI-MP2 method.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC); European Research Council (ERC)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1565591
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 146; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (120)

The role of databases in support of computational chemistry calculations journal October 1996
Linear scaling local correlation approach for solving the coupled cluster equations of large systems journal December 2001
Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method journal January 2010
Pipek-Mezey localization of occupied and virtual orbitals journal April 2013
The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2) journal December 2016
Ab initio calculations on large molecules: The multiplicative integral approximation journal September 1988
Efficient parallel algorithm of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation (RI-MP2) journal January 2009
Application of the many-body perturbation theory by using localized orbitals: MBPT USING LOCALIZED ORBITALS journal March 1983
The Dalton quantum chemistry program system: The Dalton program
  • Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3 https://doi.org/10.1002/wcms.1172
journal September 2013
Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms: Møller-Plesset perturbation theory journal May 2011
A perspective on the localizability of Hartree–Fock orbitals book November 2013
Orbital-invariant formulation and second-order gradient evaluation in M�ller-Plesset perturbation theory journal June 1986
M�ller-Plesset (MP2) perturbation theory for large molecules journal November 1993
A parallelized integral-direct second-order M�ller?Plesset perturbation theory method with a fragment molecular orbital scheme journal October 2004
The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development
  • Kendall, Rick A.; Früchtl, Herbert A.
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050249
journal October 1997
RI-MP2: first derivatives and global consistency journal October 1997
Localizability of dynamic electron correlation journal September 1983
Elimination of energy denominators in Møller—Plesset perturbation theory by a Laplace transform approach journal June 1991
Use of approximate integrals in ab initio theory. An application in MP2 energy calculations journal June 1993
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
Coupled-cluster studies. II. The role of localization in correlation calculations on extended systems journal August 1985
Coupled cluster studies. IV. Analysis of the correlated wavefunction in canonical and localized orbital basis for ethylene, carbon monoxide, and carbon dioxide journal May 1987
Non-iterative local second order Møller–Plesset theory journal January 1998
Multipole approximation of distant pair energies in local MP2 calculations journal June 1998
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency journal September 1998
Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires journal March 2017
An approximate second-order Møller–Plesset perturbation approach for large molecular calculations journal August 2006
Fragment molecular orbital calculation using the RI-MP2 method journal May 2009
Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost journal December 2015
Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators journal September 2016
Characterization and Generation of Local Occupied and Virtual Hartree–Fock Orbitals journal February 2016
Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials journal March 2015
Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide–Expand–Consolidate CCSD(T) Model journal June 2015
Tensor Hypercontraction Second-Order Møller–Plesset Perturbation Theory: Grid Optimization and Reaction Energies journal June 2015
Local Molecular Orbitals from a Projection onto Localized Centers journal May 2016
An Integral-Direct Linear-Scaling Second-Order Møller–Plesset Approach journal September 2016
Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates journal May 2014
Basis Set Exchange:  A Community Database for Computational Sciences journal March 2007
A Locality Analysis of the Divide–Expand–Consolidate Coupled Cluster Amplitude Equations journal May 2011
Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation journal August 2011
Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules journal January 2012
Trust Region Minimization of Orbital Localization Functions journal August 2012
Electrostatic Potential of Insulin: Exploring the Limitations of Density Functional Theory and Force Field Methods journal August 2013
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts journal October 2013
MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller–Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers journal November 2013
Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters journal January 2009
Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules journal March 2007
Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units † journal March 2008
Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller−Plesset Perturbation Theories journal June 2010
Second-Order Many-Body Perturbation Theory: An Eternal Frontier journal December 2013
Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems journal June 2014
Combined Fragment Molecular Orbital Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems. journal April 2015
Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations journal January 2015
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr journal January 2005
On the use of the Laplace transform in local correlation methods journal January 2008
Resolution of the identity atomic orbital Laplace transformed second order Møller–Plesset theory for nonconducting periodic systems journal January 2008
Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO–MP2 theory journal January 2008
Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals journal January 2009
A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems journal January 2012
MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme journal January 2012
Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism journal December 2000
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations journal February 2002
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations journal May 2003
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies journal May 2003
Reduced scaling in electronic structure calculations using Cholesky decompositions journal June 2003
Density fitting in second-order linear-r12 Møller–Plesset perturbation theory journal September 2003
Coulombic potential energy integrals and approximations journal May 1973
Configuration‐Interaction Calculation of H 3 and H 2 journal February 1965
Localized Atomic and Molecular Orbitals. II journal November 1965
Scaled opposite-spin second order Møller–Plesset correlation energy: An economical electronic structure method journal November 2004
Approximate ab initio energies by systematic molecular fragmentation journal April 2005
Explicitly correlated second-order perturbation theory using density fitting and local approximations journal February 2006
The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy journal May 2006
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method journal August 2007
Unbiased auxiliary basis sets for accurate two-electron integral approximations journal September 2007
Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller–Plesset perturbation theories journal July 2008
Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria journal February 2009
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method journal March 2009
Comment on “Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller–Plesset perturbation theories” [J. Chem. Phys. 129, 044112 (2008)] journal March 2009
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency journal April 2009
Cholesky-decomposed densities in Laplace-based second-order Møller–Plesset perturbation theory journal May 2009
Linear scaling coupled cluster method with correlation energy based error control journal July 2010
Tensor factorizations of local second-order Møller–Plesset theory journal January 2011
Local orbitals by minimizing powers of the orbital variance journal May 2011
A general-order local coupled-cluster method based on the cluster-in-molecule approach journal September 2011
On first-row diatomic molecules and local density models journal January 1979
On some approximations in applications of X α theory journal October 1979
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
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
Laplace transform techniques in Mo/ller–Plesset perturbation theory journal January 1992
Pseudospectral localized Mo/ller–Plesset methods: Theory and calculation of conformational energies journal July 1995
Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory journal July 2012
Tensor hypercontraction. II. Least-squares renormalization journal December 2012
Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions journal December 2012
Orbital localization using fourth central moment minimization journal December 2012
Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory journal January 2013
Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems journal February 1999
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton journal April 1999
Low-order scaling local electron correlation methods. I. Linear scaling local MP2 journal October 1999
Cholesky-decomposed density MP2 with density fitting: Accurate MP2 and double-hybrid DFT energies for large systems journal June 2014
Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units journal August 2014
An efficient localization procedure for large systems using a sequential transformation strategy journal December 2014
A systematic way for the cost reduction of density fitting methods journal December 2014
A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions journal April 2015
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals journal July 2015
Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model journal February 2016
Orbital spaces in the divide-expand-consolidate coupled cluster method journal April 2016
Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity journal May 2016
The divide–expand–consolidate MP2 scheme goes massively parallel journal April 2013
A scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs † journal September 2013
Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems journal February 2016
Exact Tensor Hypercontraction: A Universal Technique for the Resolution of Matrix Elements of Local Finite-Range N -Body Potentials in Many-Body Quantum Problems journal September 2013
Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another journal April 1960
Canonical Configurational Interaction Procedure journal April 1960
Localized Atomic and Molecular Orbitals journal July 1963
Note on an Approximation Treatment for Many-Electron Systems journal October 1934
Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms journal August 2007
Local Treatment of Electron Correlation journal October 1993
A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria journal April 2010

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Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems: Fully Optimized Implementation of the Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculations of Large Systems journal October 2018
Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions journal May 2017
Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform journal June 2017

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY