2 papers
physics.comp-ph2019
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
math.NA2019
Convergence of Stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation
Dong An, Sara Y. Cheng, Teresa Head-Gordon +2
Extended Lagrangian molecular dynamics (XLMD) is a general method for performing molecular dynamics simulations using quantum and classical many-body potentials. Recently several n…