Literature DB >> 28466425

Iterative stochastic subspace self-consistent field method.

Pierre-François Loos1,2, Jean-Louis Rivail3, Xavier Assfeld3.   

Abstract

We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic "Divide & Conquer"-type approach. This new SCF algorithm is a simple variant of the usual SCF procedure and can be easily implemented in parallel. A detailed description of the algorithm is reported. We illustrate this new method on one-dimensional hydrogen chains and three-dimensional hydrogen clusters. Graphical Abstract Stochastic partition of the molecular orbitals.

Entities:  

Keywords:  Divide & conquer; Parallel computing; Self-consistent field; Stochastic process

Year:  2017        PMID： 28466425     DOI： 10.1007/s00894-017-3347-3

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  15 in total

1.  Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.

Authors:  Nicolas Ferré; Xavier Assfeld; Jean-Louis Rivail
Journal:  J Comput Chem       Date:  2002-04-30       Impact factor: 3.376

2.  Distance-dependent Schwarz-based integral estimates for two-electron integrals: reliable tightness vs. rigorous upper bounds.

Authors:  Simon A Maurer; Daniel S Lambrecht; Denis Flaig; Christian Ochsenfeld
Journal:  J Chem Phys       Date:  2012-04-14       Impact factor: 3.488

3.  An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix.

Authors:  Yang Guo; Wei Li; Shuhua Li
Journal:  J Chem Phys       Date:  2011-10-07       Impact factor: 3.488

4.  Direct calculation of electron density in density-functional theory.

Authors: 
Journal:  Phys Rev Lett       Date:  1991-03-18       Impact factor: 9.161

5.  Utilizing high performance computing for chemistry: parallel computational chemistry.

Authors:  Wibe A de Jong; Eric Bylaska; Niranjan Govind; Curtis L Janssen; Karol Kowalski; Thomas Müller; Ida M B Nielsen; Hubertus J J van Dam; Valera Veryazov; Roland Lindh
Journal:  Phys Chem Chem Phys       Date:  2010-06-08       Impact factor: 3.676

6.  Self-Consistent Strictly Localized Orbitals.

Authors:  Pierre-François Loos; Xavier Assfeld
Journal:  J Chem Theory Comput       Date:  2007-05       Impact factor: 6.006

7.  Strong correlations via constrained-pairing mean-field theory.

Authors:  Takashi Tsuchimochi; Gustavo E Scuseria
Journal:  J Chem Phys       Date:  2009-09-28       Impact factor: 3.488

8.  Theoretical Investigation of the Geometries and UV-vis Spectra of Poly(l-glutamic acid) Featuring a Photochromic Azobenzene Side Chain.

Authors:  Pierre-François Loos; Julien Preat; Adèle D Laurent; Catherine Michaux; Denis Jacquemin; Eric A Perpète; Xavier Assfeld
Journal:  J Chem Theory Comput       Date:  2008-04       Impact factor: 6.006

9.  Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.

Authors:  Antonio Monari; Jean-Louis Rivail; Xavier Assfeld
Journal:  Acc Chem Res       Date:  2012-12-18       Impact factor: 22.384

10.  Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics.

Authors:  Ivan S Ufimtsev; Todd J Martinez
Journal:  J Chem Theory Comput       Date:  2009-08-25       Impact factor: 6.006
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