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Research article

First published 2016-2

Scaling up Hartree–Fock calculations on Tianhe-2

Edmond Chow, Xing Liu, Sanchit Misra [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2013-12

Approximative composition of Wick symbols and applications to the time dependent Hartree–Fock equation

L. Amour, M. Khodja, J. Nourrigat

Asymptotic Analysis

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Research article

First published 2004-11

Electric properties of diatomic molecules: A comparison of finite basis set and finite difference Hartree-Fock calculations

J. Kobus, D. Moncrieff, S. Wilson

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2019-1

An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture

Vladimir Mironov, Alexander Moskovsky, Michael D’Mello [...]

The International Journal of High Performance Computing Applications

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Research article

First published 1998-12

An Experimental Study to Analyze and Optimize Hartree-Fock Application's I/O with Passion

Meenakshi A. Kandaswamy, Mahmut T. Kandemir, Alok N. Choudhary [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2008-1

Nonlinear optical response from periodic molecular structures

M. Mestechkin

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2020-11

Simplified Ab Initio Molecular Dynamics-Based Raman Spectral Simulations

Edoardo Aprà, Ashish Bhattarai, Eric Baxter [...]

Applied Spectroscopy

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Research article

First published 1999-11

High-Performance Computational Chemistry: Hartree-Fock Electronic Structure Calculations on Massively Parallel Processors

Jeffrey L. Tilson, Mike Minkoff, Albert F. Wagner [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2008-7

First hyperpolarizability of donor-acceptor substituted aromatic backbone molecular systems: Effect of dihedral angle and excitation energy

Diksha Makwani, R. Vijaya

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-8

Static Dipole Polarizability of o-,m- and p-Benzyne isomers: Ab initio,DFT and CCSD calculations

Humberto Soscún, Carlos Toro-Mendoza, Esker Chacín [...]

Journal of Computational Methods in Sciences and Engineering

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