699 citations · 700 across the 3 of their papers we have counts for
8 papers
Localized Quantum Chemistry on Quantum Computers
Matthew Otten, Matthew R. Hermes, Riddhish Pandharkar +3
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum al…
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…
Periodic Electronic Structure Calculations With Density Matrix Embedding Theory
Hung Q. Pham, Matthew R. Hermes, Laura Gagliardi
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured…
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…