233 citations · 477 across the 7 of their papers we have counts for
11 papers
The Fermionic Quantum Emulator
Nicholas C. Rubin, Klaas Gunst, Alec White +5
The fermionic quantum emulator (FQE) is a collection of protocols for emulating quantum dynamics of fermions efficiently taking advantage of common symmetries present in chemical,…
Novel algorithms and high-performance cloud computing enable efficient fully quantum mechanical protein-ligand scoring
Narbe Mardirossian, Yuhang Wang, David A. Pearlman +2
Ranking the binding of small molecules to protein receptors through physics-based computation remains challenging. Though inroads have been made using free energy methods, these fa…
Efficient and Stochastic Multireference Perturbation Theory for Large Active Spaces within a Full Configuration Interaction Quantum Monte Carlo Framework
Robert J. Anderson, Toru Shiozaki, George H. Booth
Full Configuration Interaction Quantum Monte Carlo (FCIQMC) has been effectively applied to very large configuration interaction (CI) problems, and was recently adapted for use as…
Multireference electron correlation methods: Journeys along potential energy surfaces
Jae Woo Park, Rachael Al-Saadon, Matthew K. MacLeod +2
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when…
Imaginary shift in CASPT2 nuclear gradient and derivative coupling theory
Jae Woo Park, Rachael Al-Saadon, Nils E. Strand +1
We report the analytical nuclear gradient theory for complete active space second-order perturbation theory (CASPT2) with imaginary shift, which is commonly used to avoid divergenc…
Visualizing Complex-Valued Molecular Orbitals
Rachael Al-Saadon, Toru Shiozaki, Gerald Knizia
We report an implementation of a program for visualizing complex-valued molecular orbitals. The orbital phase information is encoded on each of the vertices of triangle meshes usin…