3 papers
physics.chem-ph2026
Revisiting the CeO Anion Photoelectron Spectrum: Resolving the Assignment and Photodetachment Mechanism of Satellite Transitions
Sakshi Nain, Matheus M. F. de Moraes, Hrant P. Hratchian +2
CeO serves as an important model system for understanding the interplay of electron correlation, spin-orbit coupling, and 4f/5d configurational mixing in lanthanide oxides. Its ani…
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…