1.2k citations · 4k across the 48 of their papers we have counts for
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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…
Kerr field induced tunable optical atomic waveguide
Sandeep Sharma, Tarak N. Dey
We propose an efficient scheme for the generation of tunable optical waveguide based on atomic vapor in N -type configuration. We exploit both control field induced transparency an…
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…
Excited states using semistochastic heat-bath configuration interaction
Adam A. Holmes, C. J. Umrigar, Sandeep Sharma
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the cal…
Phase induced transparency mediated structured beam generation in a closed-loop tripod configuration
Sandeep Sharma, Tarak N. Dey
We present a phase induced transparency based scheme to generate structured beam patterns in a closed four level atomic system. We employ phase structured probe beam and a transver…
The Python-based Simulations of Chemistry Framework (PySCF)
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt +9
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in…