699 citations · 780 across the 9 of their papers we have counts for
10 papers
Pushing the accuracy of on-top functionals with agent-driven supervised learning
Yuhao Chen, Donald G. Truhlar, Dayou Zhang +1
Multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfigurational reference wave functions with on-top functionals to provide an efficient electronic-struct…
Assay2Mol: large language model-based drug design using BioAssay context
Yifan Deng, Spencer S. Ericksen, Anthony Gitter
Scientific databases aggregate vast amounts of quantitative data alongside descriptive text. In biochemistry, molecule screening assays evaluate candidate molecules' functional res…
MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
Matthew R. Hennefarth, Younghwan Kim, Bhavnesh Jangid +4
Multiconfiguration pair-density functional theory (MC-PDFT) is a post-MCSCF multireference electronic-structure method that explicitly models strong electron correlation, and linea…
Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory
Matthew R. Hennefarth, Donald G. Truhlar, Laura Gagliardi
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the pote…
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
Matthew R. Hennefarth, Matthew R. Hermes, Donald G. Truhlar +1
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational c…
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…
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…
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…
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…
The quest for a universal density functional: The accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Roberto Peverati, Donald G. Truhlar
Kohn-Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange-…