11 citations · 37 across the 5 of their papers we have counts for
6 papers
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
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…
Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
Shreya Verma, Abhishek Mitra, Qiaohong Wang +8
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their…
Weighted Active Space Protocol for Multireference Machine-Learned Potentials
Aniruddha Seal, Simone Perego, Matthew R. Hennefarth +5
Multireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant…
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…