3 papers
physics.chem-ph2020
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…
cond-mat.str-el2019
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…
physics.chem-ph2018
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…