Romit Chakraborty

Quantum Boltzmann Equation Self-Consistent-Field for the Entropic Regularization of Mean-Field Singularities

We present a Quantum Boltzmann Equation self-consistent-field (QBE-SCF) formulation for molecular electronic structure in which the one-electron reduced density matrix is propagated in an atomic orbital basis and relaxed by a Bhatnagar-Gross-Krook collision operator toward a Fermi-Dirac equilibrium defined by the insta...