3 papers
math-ph2026
Nearsightedness in Materials with Indirect Band Gaps
Huajie Chen, Juerong Feng, Christoph Ortner +1
We investigate the nearsightedness property in the linear tight binding model at zero Fermi-temperature. We focus on the decay property of the density matrix for materials with ind…
math-ph2025
Decay of Interatomic Force Constants in the Reduced Hartree-Fock Model
Eric Cances, Antoine Levitt, Jack Thomas
We study the decay of the interatomic force constants (equivalently, the smoothness properties of the dynamical matrix) in perfect crystals both at finite electronic temperature, a…
physics.comp-ph2024
Self-consistent Coulomb interactions for machine learning interatomic potentials
Jack Thomas, William J. Baldwin, Gábor Csányi +1
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local a…