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Recent developments in the ABINIT software package
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DOI：10.1016/j.cpc.2016.04.003.png)
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摘要
En 中文
ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), Many-Body Perturbation Theory (GW approximation and Bethe Salpeter equation) and Dynamical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical developments inside the ABINIT code, as well as developments provided within the ABINIT package. The developments are described with relevant references, input variables, tests and tutorials. (C) 2016 Elsevier B.V. All rights reserved.
Keyword:
First-principles calculation
Electronic structure
Density Functional Theory
Many-Body Perturbation Theory
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IF:
3.4
论文数:
1.2W
被引数:
3.7W
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