| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
State-dependent Force Constants for Anharmonicity |
| Author(s) |
Jorge A. Munoz |
| On-Site Speaker (Planned) |
Jorge A. Munoz |
| Abstract Scope |
The computational study of thermodynamic properties from ab initio molecular dynamics (AIMD) is powerful but encumbered by expensive computation that limits the number of atoms and time steps. The temperature-dependent effective potential (TDEP) method provides a shortcut to the thermodynamics by fitting second- and higher-order force constants to AIMD simulations and has helped elucidate behaviors in materials that are beyond quasiharmonicity. In this talk I will introduce an alternative method to extract thermodynamics from molecular dynamics that assumes only harmonic potentials but whose force ‘constants’ depend on the state of the system, and uses a classifier to determine the state. While the curse of dimensionality is real in computational thermodynamics, the user can set the granularity of the classifier to specific needs, which determines how much data is needed for the fits. I will discuss advantages and disadvantages of the current method. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |