Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields

• DOI: 10.1021/acs.jctc.1c00172
• Publication Date: 2021-06-15T15:38:42Z
• Authors: Nir Goldman; Kyoung E. Kweon; Babak Sadigh; Tae Wook Heo; Rebecca K. Lindsey; C. Huy Pham; Laurence E. Fried; Bálint Aradi; Kiel Holliday; Jason R. Jeffries; Brandon C. Wood
• Keywords: Tight binding; Force Field

Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Theory approaches. However, DFTB models can be challenging determine individual systems interest, especially metallic and interfacial where different bonding arrangements lead significant changes in electronic states. In this regard, we have created a rapid-screening approach determining systematically improvable interaction potentials that yield transferable variety conditions. Our leverages recent reactive molecular dynamics force field many-body interactions are represented by linear combinations Chebyshev polynomials. This allows the efficient creation multi-center representations with relative ease, requiring only small investment initial DFT calculations. We focused our workflow on TiH$_2$ as model system show relatively training set based unit-cell sized calculations yields accurate both bulk surface properties. easy implement broad range thermodynamic conditions, physical chemical properties difficult interrogate directly there historically reliance theoretical approaches interpretation validation experimental results.