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One-step treatment of spin-orbit coupling and electron correlation in large active spaces
Bastien Mussard, Sandeep Sharma
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation o…
Cheap and near exact CASSCF with large active spaces
James E. T. Smith, Adam A. Holmes, Bastien Mussard +1
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculati…
Time-dependent linear-response variational Monte Carlo
Bastien Mussard, Emanuele Coccia, Roland Assaraf +3
We present the extension of variational Monte Carlo (VMC) to the calculation of electronic excitation energies and oscillator strengths using time-dependent linear-response theory.…