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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… Expand
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Highly Cited
2016
Highly Cited
2016
Abstract Electronic structure calculations, such as those employing Kohn–Sham density functional theory or ab initio wavefunction… Expand
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2014
2014
Abstract We present OptaDOS , a program for calculating core-electron and low-loss electron energy loss spectra (EELS) and… Expand
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Highly Cited
2012
Highly Cited
2012
The so-called Modern Theory of Polarization, which rigorously defines the spontaneous polarization of a periodic solid and… Expand
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2011
2011
A robust, user-friendly, and automated method to determine quantum conductance in quasi-one-dimensional systems is presented. The… Expand
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Highly Cited
2010
Highly Cited
2010
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes… Expand
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2010
2010
We present a framework for the verification and validation (V&V) of electronic structure simulation software. Electronic… Expand
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2006
2006
Electronic structure codes usually allow to calculate the work function as a part of the theoretical description of surfaces and… Expand
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Highly Cited
2004
Highly Cited
2004
Portability, efficiency, and ease of coding are all important considerations in choosing the programming model for a scalable… Expand
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1999
1999
In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations from abinitio points for gas… Expand
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1991
1991
OMNIFACE is an object-based environment that assists the user in the preparation of the input files for quantum-chemical programs… Expand
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