First-principles calculations - Open Access .click

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First-principles pseudopotential calculations of magnetic iron

Physical Review B, 1992
An ab initio pseudopotential density-functional study of magnetic iron using both the standard local-spin-density approximation and a generalized gradient-expansion approximation is described. The core-valence overlap in this material is found to be important and is treated carefully in the calculation.
, Zhu, , Wang, , Louie
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Deterministic proton dose calculation from first principles

Physics in Medicine & Biology, 2018
The purpose of this paper is to find a deterministic pencil beam algorithm that computes, from first principles, the dose in some region of interest when a known heterogeneous terrain is irradiated by known proton beams. The terrain is discretized into slabs perpendicular to the nominal beam direction.
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First-Principles Calculations

2022
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First-Principles Calculations 1

2020
Hartwin Peelaers, Chris G. Van de Walle
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First Principles Calculations

2012
Jérôme Labille +24 more
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Application of high-throughput first-principles calculations in ceramic innovation

Journal of Materials Science and Technology, 2021
Jianqi Xi, Qian Li, Yanchun Zhou
exaly

First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials

Advanced Materials, 2021
Bohayra Mortazavi +2 more
exaly

First-Principles Calculations 2

2020
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