2 papers
physics.chem-ph2026
Resolving Peak Shifting Effects in Real-Time Time-Dependent Orbital Propagation Methods Through Nonorthogonal Expansions
Matheus M. F. de Moraes, Lee M. Thompson
Self-consistent field real-time electronic structure methods are a powerful approach for modeling ultrafast processes but suffer from systematic errors in predicted transition ener…
physics.chem-ph2025
Natural Excitation Framework for Defining the External Space: Uncontracted and Internally Contracted Multireference Nonorthogonal Wavefunction Theories
Matheus M. F. Moraes, Lee M. Thompson
In this communication, we examine new formalisms for the construction of the external space when correlating reference wavefunctions built from nonorthogonal determinant expansions…