8 citations · 9 across the 5 of their papers we have counts for
5 papers
The Role of Electron Correlation Beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation
Soumi Haldar, Lorenzo A. Mariano, Alessandro Lunghi +1
Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. Howe…
The Localized Active Space Method with Unitary Selective Coupled Cluster
Abhishek Mitra, Ruhee D'Cunha, Qiaohong Wang +5
We introduce a hybrid quantum-classical algorithm, the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. Derived from the localized…
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
Valay Agarawal, Daniel King, Matthew R. Hermes +1
The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wa…
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…
State preparation in quantum algorithms for fragment-based quantum chemistry
Ruhee D'Cunha, Matthew Otten, Matthew R. Hermes +2
State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space unitary cou…