Temperature dependent effective potential method for accurate free energy calculations of solids

By O. Hellman, P. Steneteg, Igor A. Abrikosov, S. Simak. 2013

398 citations recorded by the source corpus.

We have developed a thorough and accurate method of determining anharmonic free energies. The technique is based in ab initio molecular dynamics and map a model Hamiltonian to the fully anharmonic ...

Subfields: Atomic and Molecular Physics, and Optics, Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/d8816d9b71d6f4961aee0e07f57c9ea6dacafb2e

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. J. A. Flores-Livas
2. Alexander V. Shapeev
3. Ryotaro Arita
4. M. Eremets
5. G. Profeta
6. A. Sanna
7. L. Boeri
8. Risi Kondor

In Geophysics

1. J. A. Flores-Livas
2. Alexander V. Shapeev
3. Ryotaro Arita
4. M. Eremets
5. G. Profeta
6. A. Sanna
7. L. Boeri

In Materials Chemistry

1. J. A. Flores-Livas
2. Alexander V. Shapeev
3. G. Profeta
4. A. Sanna
5. Evgeny V. Podryabinkin
6. Gábor Csányi
7. Risi Kondor
8. Chi Chen

Citations in the corpus

• A perspective on conventional high-temperature superconductors at high pressure: Methods and materials (2019, methodology): “Anharmonic effects at a non-perturbative level are treated within ab-initio molecular dynamics (AIMD) methods [210, 211, 212, 213].”
• Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials (2015, background): “The works developing nonparametric versions of such potentials include [1, 17, 24].”