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Pseudopotential

Known as: Fermi pseudopotential, ECP, Effective Core Potential 
In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications… Expand
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Papers overview

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Highly Cited
2018
Highly Cited
2018
Abstract First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the… Expand
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Highly Cited
2015
Highly Cited
2015
Abstract We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm… Expand
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Highly Cited
2014
Highly Cited
2014
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization… Expand
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Highly Cited
2013
Highly Cited
2013
There are many different ways in which change point analysis can be performed, from purely parametric methods to those that are… Expand
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Highly Cited
2005
Highly Cited
2005
Sequences of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the… Expand
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Highly Cited
2003
Highly Cited
2003
A series of correlation consistent basis sets have been developed for the post-d group 16–18 elements in conjunction with small… Expand
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Highly Cited
2003
Highly Cited
2003
New correlation consistent-like basis sets have been developed for the post-d group 13–15 elements (Ga–As, In–Sb, Tl–Bi… Expand
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Highly Cited
1998
Highly Cited
1998
We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct… Expand
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Highly Cited
1994
Highly Cited
1994
Extensive LDA and quasi-particle calculations have been performed on boron nitride (BN) single-wall and multi-wall nanotubes… Expand
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Highly Cited
1989
Highly Cited
1989
Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO valence basis sets for… Expand
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