699 citations · 1.2k across the 10 of their papers we have counts for
8 papers · 1 filter
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
The Variational Localized Active Space Self-Consistent Field Method
Matthew R. Hermes, Laura Gagliardi
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules…
Multi-State Pair-Density Functional Theory
Jie J. Bao, Chen Zhou, Zoltan Varga +3
Multiconfiguration pair-density functional theory (MC-PFDT) has previously been applied successfully to carry out ground-state and excited-state calculations. However, because it i…
Exactly-embedded multiconfigurational self-consistent field theory using density matrix embedding: the localized active space self-consistent field method
Matthew R. Hermes, Laura Gagliardi
Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of mu…
Density Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes
Prachi Sharma, Varinia Bernales, Stefan Knecht +2
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to add additional dynamic correlation energy to…
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…