List of quantum chemistry and solid-state physics software

Known as: List of quantum chemistry and solid state physics software, Quantum chemistry computer programs

Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock…

Papers overview

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2018

Source code and test suite of c2x v2.05 as submitted with the referenced paper. More recent revisions may be available from http…

2017

We report measurement of the valence-to-core (VTC) region of the K-shell x-ray emission spectra from several Zn and Fe inorganic…

2017

Conventional macromolecular crystallographic refinement relies on stereochemistry restraints and rudimentary energy functionals…

2016

We profile and optimize calculations performed with the BerkeleyGW [2, 3] code on the Xeon-Phi architecture. BerkeleyGW depends…

2016

Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize key information about the partitioning…

2012

1999

In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations from abinitio points for gas…

1995

First principles methods are used to aid the metallurgist in the investigation and design of new materials. However, these…

1991

OMNIFACE is an object-based environment that assists the user in the preparation of the input files for quantum-chemical programs…

1984

The Floating Point Systems, Inc. Model 164 Attached Processor (FPS‐164) is a high‐speed, pipelined, parallel processor designed…