scholarly journals Energy-Based Automatic Determination of Buffer Region in the Divide-Andconquer Second-Order Møller-Plesset Perturbation Theory

2020 ◽  
Author(s):  
Toshikazu Fujimori ◽  
Masato Kobayashi ◽  
Tetsuya Taketsugu
Keyword(s):  
Correlation Energy ◽  
Atomic Orbital ◽  
Second Order ◽  
Divide And Conquer ◽  
Computational Time ◽  
Field Calculation ◽  
Automatic Determination ◽  
Energy Error ◽  
Buffer Region ◽  
Moller Plesset

In the linear-scaling divide-and-conquer (DC) electronic structure method, each subsystem is calculated together with the neighboring buffer region, the size of which affects the energy error introduced by the fragmentation in the DC method. The DC self-consistent field calculation utilizes a scheme to automatically determine the appropriate buffer region that is as compact as possible for reducing the computational time while maintaining acceptable accuracy (<i>J. Comput. Chem.</i> <b>2018</b>, <i>39</i>, 909). To extend the automatic determination scheme of the buffer region to the DC second-order Møller-Plesset perturbation (MP2) calculation, a scheme for estimating the subsystem MP2 correlation energy contribution from each atom in the buffer region is proposed. The estimation is based on the atomic orbital Laplace MP2 formalism. Based on this, an automatic buffer determination scheme for the DC-MP2 calculation is constructed and its performance for several types of systems is assessed.

scholarly journals Energy-Based Automatic Determination of Buffer Region in the Divide-and-Conquer Second-Order Møller-Plesset Perturbation Theory

2021 ◽  
Author(s):  
Toshikazu Fujimori ◽  
Masato Kobayashi ◽  
Tetsuya Taketsugu
Keyword(s):  
Correlation Energy ◽  
Atomic Orbital ◽  
Second Order ◽  
Divide And Conquer ◽  
Computational Time ◽  
Field Calculation ◽  
Automatic Determination ◽  
Energy Error ◽  
Buffer Region ◽  
Moller Plesset

In the linear-scaling divide-and-conquer (DC) electronic structure method, each subsystem is calculated together with the neighboring buffer region, the size of which affects the energy error introduced by the fragmentation in the DC method. The DC self-consistent field calculation utilizes a scheme to automatically determine the appropriate buffer region that is as compact as possible for reducing the computational time while maintaining acceptable accuracy (<i>J. Comput. Chem.</i> <b>2018</b>, <i>39</i>, 909). To extend the automatic determination scheme of the buffer region to the DC second-order Møller-Plesset perturbation (MP2) calculation, a scheme for estimating the subsystem MP2 correlation energy contribution from each atom in the buffer region is proposed. The estimation is based on the atomic orbital Laplace MP2 formalism. Based on this, an automatic buffer determination scheme for the DC-MP2 calculation is constructed and its performance for several types of systems is assessed.

scholarly journals Energy-Based Automatic Determination of Buffer Region in the Divide-Andconquer Second-Order Møller-Plesset Perturbation Theory

2020 ◽  
Author(s):  
Toshikazu Fujimori ◽  
Masato Kobayashi ◽  
Tetsuya Taketsugu
Keyword(s):  
Correlation Energy ◽  
Atomic Orbital ◽  
Second Order ◽  
Divide And Conquer ◽  
Computational Time ◽  
Field Calculation ◽  
Automatic Determination ◽  
Energy Error ◽  
Buffer Region ◽  
Moller Plesset

In the linear-scaling divide-and-conquer (DC) electronic structure method, each subsystem is calculated together with the neighboring buffer region, the size of which affects the energy error introduced by the fragmentation in the DC method. The DC self-consistent field calculation utilizes a scheme to automatically determine the appropriate buffer region that is as compact as possible for reducing the computational time while maintaining acceptable accuracy (<i>J. Comput. Chem.</i> <b>2018</b>, <i>39</i>, 909). To extend the automatic determination scheme of the buffer region to the DC second-order Møller-Plesset perturbation (MP2) calculation, a scheme for estimating the subsystem MP2 correlation energy contribution from each atom in the buffer region is proposed. The estimation is based on the atomic orbital Laplace MP2 formalism. Based on this, an automatic buffer determination scheme for the DC-MP2 calculation is constructed and its performance for several types of systems is assessed.

scholarly journals Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy

2021 ◽  
Author(s):  
Chandler Greenwell ◽  
Jan Rezac ◽  
Gregory Beran
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Computational Cost ◽  
Second Order ◽  
Spin Component ◽  
Dispersion Interactions ◽  
Reaction Energies ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Second-order Møller-Plesset perturbation theory (MP2) provides a valuable alternative to density functional theory for modeing problems in organic and biological chemistry. However, MP2 suffers from known lim- itations in the description of van der Waals dispersion interactions and reaction thermochemistry. Here, a spin-component-scaled, dispersion-corrected MP2 model (SCS-MP2D) is proposed that addresses these weaknesses. The dispersion correction, which is based on Grimme’s D3 formalism, replaces the uncoupled Hartree-Fock dispersion inherent in MP2 with a more robust coupled Kohn-Sham treatment. The spin- component scaling of the residual MP2 correlation energy then reduces the remaining errors in the model. This two-part correction strategy solves the problem found in earlier spin-component-scaled MP2 models where completely different spin-scaling parameters were needed for describing reaction energies versus in- termolecular interactions. Results on 18 benchmark data sets and two challenging potential energy curves demonstrate that SCS-MP2D considerably improves upon the accuracy of MP2 for intermolecular interac- tions, conformational energies, and reaction energies. Its accuracy and computational cost are competitive with state-of-the-art density functionals such as DSD-BLYP-D3(BJ), revDSD-PBEP86-D3(BJ), ωB97X-V, and ωB97M-V for systems with ∼100 atoms.

Two‐level hierarchical parallelization of second‐order Møller–plesset perturbation calculations in divide‐and‐conquer method

2011 ◽  
Vol 32 (13) ◽  
pp. 2756-2764 ◽  
Author(s):  
Michio Katouda ◽  
Masato Kobayashi ◽  
Hiromi Nakai ◽  
Shigeru Nagase
Keyword(s):  
Second Order ◽  
Divide And Conquer ◽  
Moller Plesset

An efficient atomic orbital based second-order Møller–Plesset gradient program

2004 ◽  
Vol 120 (24) ◽  
pp. 11423-11431 ◽  
Author(s):  
Svein Saebø ◽  
Jon Baker ◽  
Krzysztof Wolinski ◽  
Peter Pulay
Keyword(s):  
Atomic Orbital ◽  
Second Order ◽  
Moller Plesset
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