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Literature DB >> 23679554

Optimal calculation of the pair correlation function for an orthorhombic system.

Abstract

We present a computational method to calculate arbitrary pair correlation functions of an orthorhombic system in the most efficient way. The algorithm is demonstrated by the calculation of the radial distribution function of shock compressed liquid hydrogen.

Entities: Chemical

Year: 2013 PMID： 23679554 DOI： 10.1103/PhysRevE.87.045301

Source DB: PubMed Journal: Phys Rev E Stat Nonlin Soft Matter Phys ISSN： 1539-3755

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Cited

2 in total

1. Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction.

Authors: Jure Gujt; Peter Zimmer; Frederik Zysk; Vicky Süß; Claudia Felser; Matthias Bauer; Thomas D Kühne
Journal: Struct Dyn Date: 2020-05-12 Impact factor: 2.920

2. Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: III. [Fe(tpen)]Cl₂ in acetonitrile.

Authors: Latévi M Lawson Daku
Journal: RSC Adv Date: 2020-12-07 Impact factor: 4.036

2 in total

Optimal calculation of the pair correlation function for an orthorhombic system.

1. Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction.

2. Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: III. [Fe(tpen)]Cl2 in acetonitrile.

2. Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: III. [Fe(tpen)]Cl₂ in acetonitrile.