Literature DB >> 30051296

Distributed Gaussian orbitals for the description of electrons in an external potential.

Léa Brooke1, Alejandro Diaz-Marquez1, Stefano Evangelisti1, Thierry Leininger1, Pierre-François Loos1, Nicolas Suaud1, J A Berger2,3.   

Abstract

In this work, we demonstrate the viability of using distributed Gaussian orbitals as a basis set for the calculation of the properties of electrons subjected to an external potential. We validate our method by studying one-electron systems for which we can compare to exact analytical results. We highlight numerical aspects that require particular care when using a distributedGaussian basis set. In particular, we discuss the optimal choice for the distance between two neighboring Gaussian orbitals. Finally, we show how our approach can be applied to many-electron problems.

Keywords:  Basis set; Distributed Gaussians; Quantum chemistry

Year:  2018        PMID: 30051296     DOI: 10.1007/s00894-018-3749-x

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  6 in total

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Authors:  Peter M W Gill; Pierre-François Loos; Davids Agboola
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4.  Floating orbital molecular dynamics simulations.

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Journal:  Phys Chem Chem Phys       Date:  2014-03-06       Impact factor: 3.676

5.  Uniform electron gases. II. The generalized local density approximation in one dimension.

Authors:  Pierre-François Loos; Caleb J Ball; Peter M W Gill
Journal:  J Chem Phys       Date:  2014-05-14       Impact factor: 3.488

6.  Signatures of Wigner localization in one-dimensional systems.

Authors:  Alejandro Diaz-Marquez; Stefano Battaglia; Gian Luigi Bendazzoli; Stefano Evangelisti; Thierry Leininger; J A Berger
Journal:  J Chem Phys       Date:  2018-03-28       Impact factor: 3.488

  6 in total

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