MLMC

Stochastic Density Functional Theory Through the Lens of Multilevel Monte Carlo Method

arXiv:2512.04860v3 Announce Type: replace Abstract: The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic structure calculations. The sDFT method avoids the expensive matrix diagonalization by introducing a set of random orbitals and approximating the density matrix via Chebyshev expansion of a matrix-valued function. In this work, we study the sDFT with a plane-wave...