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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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