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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
2014
Highly Cited
2014
Abstract We present OptaDOS , a program for calculating core-electron and low-loss electron energy loss spectra (EELS) and… Expand
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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Highly Cited
2010
Highly Cited
2010
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes… Expand
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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Highly Cited
2001
Highly Cited
2001
We present a method for obtaining well-localized Wannier-like functions (WF's) for energy bands that are attached to or mixed… 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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Highly Cited
1998
Highly Cited
1998
The Gaussian-2 (G2) collection of atoms and molecules has been studied with Hartree–Fock and correlated levels of theory, ranging… Expand
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Highly Cited
1997
Highly Cited
1997
We discuss a method for determining the optimally localized set of generalized Wannier functions associated with a set of Bloch… 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