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

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.

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