Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy
Journal article, 2022

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 calculations. Here, force constant expansions are combined via the hiphive package with GPU-accelerated molecular dynamics simulations via the GPUMD package to obtain an accurate, transferable, and efficient approach for sampling the dynamical properties of materials. The performance of this methodology is demonstrated by applying it both to materials with very low thermal conductivity (Ba8Ga16Ge30, SnSe) and a material with a relatively high lattice thermal conductivity (monolayer-MoS2). These cases cover both situations with weak (monolayer-MoS2, SnSe) and strong (Ba8Ga16Ge30) pho renormalization. The simulations also enable to access complementary information such as the spectral thermal conductivity, which allows to discriminate the contribution by different phonon modes while accounting for scattering to all orders. The software packages described here are made available to the scientific community as free and open-source software in order to encourage the more widespread use of these techniques as well as their evolution through continuous and collaborativeĀ development.

molecular dynamics


graphics processing unit acceleration

force constant potentials

molybdenum disulfide

thermal conductivity


Joakim Brorsson

Applied Surface Chemistry

A. Hashemi

Aalto University

Zheyong Fan

Aalto University

Bohai University

Erik Fransson

Chalmers, Physics, Condensed Matter and Materials Theory

Fredrik Eriksson

Chalmers, Physics, Condensed Matter and Materials Theory

Tapio Ala-Nissila

Aalto University

Loughborough University

A. V. Krasheninnikov


Aalto University

H. P. Komsa

University of Oulu

Aalto University

Paul Erhart

Chalmers, Physics, Condensed Matter and Materials Theory

Advanced Theory and Simulations

25130390 (eISSN)

Vol. 5 2 2100217

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Subject Categories

Atom and Molecular Physics and Optics

Other Physics Topics

Theoretical Chemistry



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