An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units. (Q44565406)

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17 February 2020

title

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units (English)

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17 February 2020

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17 February 2020

Edward G Hohenstein

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17 February 2020

Ivan S Ufimtsev

series ordinal

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17 February 2020

Todd J Martínez

series ordinal

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17 February 2020

language of work or name

English

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publication date

1 June 2015

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Journal of Chemical Physics

17 February 2020

published in

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volume

142

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17 February 2020

issue

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17 February 2020

page(s)

224103

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The construction and interpretation of MCSCF wavefunctions

17 February 2020

cites work

1 reference

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21 January 2018

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A quadratically convergent MCSCF method for the simultaneous optimization of several states

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A second order multiconfiguration SCF procedure with optimum convergence

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An efficient second-order MC SCF method for long configuration expansions

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Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

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Accurate ab initio density fitting for multiconfigurational self-consistent field methods

21 January 2018

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Analytical energy gradients for second-order multireference perturbation theory using density fitting

21 January 2018

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Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

21 January 2018

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Kohn-Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage

21 January 2018

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Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

21 January 2018

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Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

21 January 2018

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

21 January 2018

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Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs).

21 January 2018

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Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

21 January 2018

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Generating Efficient Quantum Chemistry Codes for Novel Architectures

21 January 2018

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Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics

21 January 2018

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Toward a systematic molecular orbital theory for excited states

21 January 2018

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The self‐consistent electron pairs method for multiconfiguration reference state functions

21 January 2018

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Development and testing of a general amber force field

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Automatic atom type and bond type perception in molecular mechanical calculations

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Comparison of simple potential functions for simulating liquid water

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Conical intersections and double excitations in time-dependent density functional theory

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Identifiers

DOI

10.1063/1.4921956

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26071697%20AND%20SRC:MED&resulttype=core&format=json

17 February 2020

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