Journal•ISSN: 0927-0256
Computational Materials Science
Elsevier BV
About: Computational Materials Science is an academic journal published by Elsevier BV. The journal publishes majorly in the area(s): Density functional theory & Materials science. It has an ISSN identifier of 0927-0256. Over the lifetime, 11421 publications have been published receiving 314170 citations.
Topics: Density functional theory, Materials science, Band gap, Grain boundary, Finite element method
Papers published on a yearly basis
Papers
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TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
47,666 citations
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TL;DR: In this article, an algorithm for decomposition of electronic charge density into atomic contributions is presented. But instead of explicitly finding and representing the dividing surfaces, which is a challenging task, the algorithm assigns each point on a regular (x,y,z) grid to one of the regions by following a steepest ascent path on the grid.
7,231 citations
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TL;DR: ABINITv3.0 is described, in which freedom of sources, reliability, portability, and self-documentation are emphasised, in the development of a sophisticated plane-wave pseudopotential code.
2,596 citations
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TL;DR: The pymatgen library as mentioned in this paper is an open-source Python library for materials analysis that provides a well-tested set of structure and thermodynamic analyses relevant to many applications, and an open platform for researchers to collaboratively develop sophisticated analyses of materials data obtained both from first principles calculations and experiments.
2,364 citations
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TL;DR: MOLCAS as discussed by the authors is a package for calculations of electronic and structural properties of molecular systems in gas, liquid, or solid phase, which contains a number of modern quantum chemical methods for studies of the electronic structure in ground and excited electronic states.
1,678 citations