Temperature-dependent effective third-order interatomic force constants from first principles

By O. Hellman, Igor A. Abrikosov. 2013

267 citations recorded by the source corpus.

The temperature-dependent effective potential (TDEP) method is generalized beyond pair interactions. The second- and third-order force constants are determined consistently from ab initio molecular ...

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Geophysics

View Paper: https://www.semanticscholar.org/paper/8dc5d957de3030b0ad69736eb52ebaefeb54f4e7

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In Atomic and Molecular Physics, and Optics

1. Mgd Marc Geers
2. Gábor Csányi
3. S. Foiles
4. Ellad B. Tadmor
5. Wei Cai
6. Alexander L. Shluger
7. X. Ruan
8. E. Giessen

In Condensed Matter Physics

1. Ellad B. Tadmor
2. Gábor Csányi
3. X. Ruan
4. L. Lindsay
5. C. Hua
6. S. Lee

In Geophysics

1. C. Hua
2. S. Lee
3. L. Lindsay
4. Mgd Marc Geers
5. X. Ruan
6. Ellad B. Tadmor
7. Wei Cai
8. Gábor Csányi

Citations in the corpus

• Roadmap on multiscale materials modeling (2020, background): “So far there are only preliminary works on including temperature [149] and spin dependence [150] into”
• Survey of ab initio phonon thermal transport (2018, methodology): “More sophisticated methods have been developed for which lattice expansion and temperature-dependent force constants are determined for subsequent k calculations at each temperature based on small-scale MD simulations and by mapping to an effective potential [88,89], compressive sensing [90], self-c”