Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory

Tyler Y. Takeshita; Wibe A. De Jong; Daniel Neuhauser; Roi Baer; Eran Rabani

doi:10.1021/acs.jctc.7b00343

Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory

Tyler Y. Takeshita, Wibe A. De Jong, Daniel Neuhauser, Roi Baer, Eran Rabani

Tel Aviv University, The Hebrew University of Jerusalem

Research output: Contribution to journal › Article › peer-review

Abstract

A stochastic orbital approach to the resolution of identity (RI) approximation for 4-index electron repulsion integrals (ERIs) is presented. The stochastic RI-ERIs are then applied to second order Møller-Plesset perturbation theory (MP2) utilizing a multiple stochastic orbital approach. The introduction of multiple stochastic orbitals results in an O(NAO₃) scaling for both the stochastic RI-ERIs and stochastic RI-MP2, N_AO being the number of basis functions. For a range of water clusters we demonstrate that this method exhibits a small prefactor and observed scalings of O(Ne_2.4) for total energies and O(Ne_3.1) for forces (N_e being the number of correlated electrons), outperforming MP2 for clusters with as few as 21 water molecules.

Original language	English
Pages (from-to)	4605-4610
Number of pages	6
Journal	Journal of Chemical Theory and Computation
Volume	13
Issue number	10
DOIs	https://doi.org/10.1021/acs.jctc.7b00343
State	Published - 10 Oct 2017

All Science Journal Classification (ASJC) codes

Computer Science Applications
Physical and Theoretical Chemistry

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title = "Stochastic Formulation of the Resolution of Identity: Application to Second Order M{\o}ller-Plesset Perturbation Theory",

abstract = "A stochastic orbital approach to the resolution of identity (RI) approximation for 4-index electron repulsion integrals (ERIs) is presented. The stochastic RI-ERIs are then applied to second order M{\o}ller-Plesset perturbation theory (MP2) utilizing a multiple stochastic orbital approach. The introduction of multiple stochastic orbitals results in an O(NAO3) scaling for both the stochastic RI-ERIs and stochastic RI-MP2, NAO being the number of basis functions. For a range of water clusters we demonstrate that this method exhibits a small prefactor and observed scalings of O(Ne2.4) for total energies and O(Ne3.1) for forces (Ne being the number of correlated electrons), outperforming MP2 for clusters with as few as 21 water molecules.",

author = "Takeshita, \{Tyler Y.\} and \{De Jong\}, \{Wibe A.\} and Daniel Neuhauser and Roi Baer and Eran Rabani",

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doi = "10.1021/acs.jctc.7b00343",

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T1 - Stochastic Formulation of the Resolution of Identity

T2 - Application to Second Order Møller-Plesset Perturbation Theory

AU - Takeshita, Tyler Y.

AU - De Jong, Wibe A.

AU - Neuhauser, Daniel

AU - Baer, Roi

AU - Rabani, Eran

PY - 2017/10/10

Y1 - 2017/10/10

N2 - A stochastic orbital approach to the resolution of identity (RI) approximation for 4-index electron repulsion integrals (ERIs) is presented. The stochastic RI-ERIs are then applied to second order Møller-Plesset perturbation theory (MP2) utilizing a multiple stochastic orbital approach. The introduction of multiple stochastic orbitals results in an O(NAO3) scaling for both the stochastic RI-ERIs and stochastic RI-MP2, NAO being the number of basis functions. For a range of water clusters we demonstrate that this method exhibits a small prefactor and observed scalings of O(Ne2.4) for total energies and O(Ne3.1) for forces (Ne being the number of correlated electrons), outperforming MP2 for clusters with as few as 21 water molecules.

AB - A stochastic orbital approach to the resolution of identity (RI) approximation for 4-index electron repulsion integrals (ERIs) is presented. The stochastic RI-ERIs are then applied to second order Møller-Plesset perturbation theory (MP2) utilizing a multiple stochastic orbital approach. The introduction of multiple stochastic orbitals results in an O(NAO3) scaling for both the stochastic RI-ERIs and stochastic RI-MP2, NAO being the number of basis functions. For a range of water clusters we demonstrate that this method exhibits a small prefactor and observed scalings of O(Ne2.4) for total energies and O(Ne3.1) for forces (Ne being the number of correlated electrons), outperforming MP2 for clusters with as few as 21 water molecules.

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DO - 10.1021/acs.jctc.7b00343

M3 - مقالة

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SN - 1549-9618

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JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

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Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory

Abstract

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