Ab initio quantum chemistry methods

Known as: Ab Initio Methods, Ab initio calculation, De Novo Methods 
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum… (More)
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1950-2017
010020030019502016

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2014
2014
The treatment of high-dimensional problems such as the Schrödinger equation can be approached by concepts of tensor product… (More)
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Highly Cited
2009
Highly Cited
2009
a r t i c l e i n f o a b s t r a c t Keywords: Ab initio molecular simulations Density-functional theory Atom-centered basis… (More)
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2004
2004
Accurate ab initio methods for performing quantum mechanical calculations have been available for many years, but their speed… (More)
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2003
2003
Present molecular quantum theory is highly sophisticated, and has evolved dramatically. Software forms a basis for computational… (More)
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Highly Cited
2002
Highly Cited
2002
José M. Soler, Emilio Artacho, Julian D. Gale, Alberto Garćıa, Javier Junquera, 5 Pablo Ordejón, and Daniel Sánchez-Portal 1 Dep… (More)
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Highly Cited
2001
Highly Cited
2001
We report on a self-consistent ab initio technique for modeling quantum transport properties of atomic and molecular scale… (More)
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2000
2000
The advent of mass-market personal computers (PC) and the associated price reduction in virtually all computer components has… (More)
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Highly Cited
2000
Highly Cited
2000
c © 2000 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for… (More)
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2000
2000
In this study we report the implementation of Gaussian 98 using OpenMP. OpenMP is a standard for parallel programming on shared… (More)
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1999
1999
We performed studies of fluctuating charge, fluctuating dipole, and combined models for substituted benzenes and concluded that… (More)
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