1 code implementation • 3 Sep 2020 • Michael F. Herbst, Antoine Levitt
We propose a new preconditioner for computing the self-consistent problem in Kohn-Sham density functional theory, based on the local density of states.
Computational Physics Materials Science Numerical Analysis Numerical Analysis
1 code implementation • 28 Apr 2020 • Michael F. Herbst, Antoine Levitt, Eric Cancès
We address the problem of bounding rigorously the errors in the numerical solution of the Kohn-Sham equations due to (i) the finiteness of the basis set, (ii) the convergence thresholds in iterative procedures, (iii) the propagation of rounding errors in floating-point arithmetic.
Computational Physics Materials Science Numerical Analysis Numerical Analysis
1 code implementation • 25 Jan 2018 • Anil Damle, Antoine Levitt, Lin Lin
When paired with an initial guess based on the selected columns of the density matrix (SCDM) method, our method can robustly find Wannier functions for systems with entangled band structure.
Computational Physics Numerical Analysis Chemical Physics 65Z05, 82D25, 65F30, 65K10
1 code implementation • 23 May 2016 • Éric Cancès, Antoine Levitt, Gianluca Panati, Gabriel Stoltz
We propose an algorithm to determine Maximally Localized Wannier Functions (MLWFs).
Materials Science Mesoscale and Nanoscale Physics Mathematical Physics Mathematical Physics
