References mentioned:
- Chen and Ortner (2016) - Combes-Thomas estimates
- Chen et al. (2018) - thermodynamic limit
- Ortner et al. (2020) - improved results for insulators
- Thomas (2020) - self-consistent tight-binding models
- Thomas et al. (2022) - body-ordered approximations
- Xie et al. (2020) - “XPS”
References
Chen, Huajie, Jianfeng Lu, and Christoph Ortner. 2018. “Thermodynamic Limit of Crystal Defects with Finite Temperature Tight Binding.” Archive for Rational Mechanics and Analysis 230 (2): 701–33. https://doi.org/10.1007/s00205-018-1256-y.
Chen, Huajie, and Christoph Ortner. 2016. “QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model.” Multiscale Modeling &Amp; Simulation 14 (1): 232–64. https://doi.org/10.1137/15m1022628.
Ortner, Christoph, Jack Thomas, and Huajie Chen. 2020. “Locality of Interatomic Forces in Tight Binding Models for Insulators.” ESAIM: Mathematical Modelling and Numerical Analysis 54 (6): 2295–318. https://doi.org/10.1051/m2an/2020020.
Thomas, Jack. 2020. “Locality of Interatomic Interactions in Self-Consistent Tight Binding Models.” Journal of Nonlinear Science 30 (6): 3293–319. https://doi.org/10.1007/s00332-020-09651-8.
Thomas, Jack, Will Baldwin, Gabor Csanyi, and Christoph Ortner. 2025. “Self-Consistent Coulomb Interactions for Machine Learning Interatomic Potentials.” Nonlinearity 38 (9): 095024. https://doi.org/10.1088/1361-6544/ae0402.
Thomas, Jack, Huajie Chen, and Christoph Ortner. 2022. “Body-Ordered Approximations of Atomic Properties.” Archive for Rational Mechanics and Analysis 246 (1): 1–60. https://doi.org/10.1007/s00205-022-01809-w.
Xie, Xiaowei, Kristin A. Persson, and David W. Small. 2020. “Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations.” Journal of Chemical Theory and Computation 16 (7): 4256–70. https://doi.org/10.1021/acs.jctc.0c00217.