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… (More)
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Topic mentions per year

Topic mentions per year

1994-2017
02419942017

Papers overview

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2018
2018
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations… (More)
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2013
2013
Following up on an earlier preliminary communication (Kozuch and Martin, Phys. Chem. Chem. Phys. 2011, 13, 20104), we report here… (More)
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2013
2013
In Density Functional Theory simulations based on the LAPW method, each self-consistent cycle comprises dozens of large dense… (More)
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Review
2013
Review
2013
The present research effort developed a real-space formulation for orbital-free density functional theory and Kohn-Sham density… (More)
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2010
2010
The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching… (More)
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2009
2009
Article history: Received 10 September 2008 Accepted 7 January 2009 Available online xxxx PACS: 31.15.xv 33.15.Mt 33.20.Vq 02.60… (More)
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2008
2008
The increasing rate at which improvements in processing capacity outstrip improvements in input/output performance of large… (More)
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2001
2001
  • M. Krauss
  • Journal of Chemical Information and Computer…
  • 2001
This research exploits two recent developments to obtain a fundamental understanding of the metalloenzyme active site using the… (More)
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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… (More)
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