Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab initio accuracy

High-order force constant expansions can provide accurate representations of the potential energy surface relevant to vibrational motion. They can be efficiently parametrized using quantum mechanical calculations and subsequently sampled at a fraction of the cost of the underlying reference calculat...

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Bibliographic Details

Main Authors:	Joakim Brorsson, Arsalan Hashemi, Zheyong Fan, Erik Fransson, Fredrik Eriksson, Tapio Ala-Nissila, Arkady V Krasheninnikov, Hannu‐Pekka Komsa, Paul Erhart
Format:	Default Article
Published:	2021
Subjects:	clathrates force constant potentials graphics processing unit acceleration molecular dynamics molybdenum disulfide thermal conductivity
Online Access:	https://hdl.handle.net/2134/19714948.v1
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