699 citations · 1.2k across the 10 of their papers we have counts for
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Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?
Hung Q. Pham, Varinia Bernales, Laura Gagliardi
Density matrix embedding theory (DMET) [Phys. Rev. Lett.2012, 109, 186404] has been demonstrated as an efficient wave-function-based embedding method to treat extended systems. Des…
Analytic Gradients for Complete Active Space Pair-Density Functional Theory
Andrew M. Sand, Chad. E. Hoyer, Kamal Sharkas +4
Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state structures and several o…
Pushing Configuration-Interaction to the Limit: Towards Massively Parallel MCSCF Calculations
Konstantinos D. Vogiatzis, Dongxia Ma, Jeppe Olsen +2
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized ac…