Physics – Condensed Matter – Materials Science
Scientist
Physics
Condensed Matter
Materials Science
Scientist
A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry
A modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics
A physically meaningful method for the comparison of potential energy functions
Ab Initio Molecular Dynamics on the Electronic Boltzmann Equilibrium Distribution
An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints
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