Showing physics.chem-phShow all
3 papers · 1 filter
physics.chem-ph2026
A Visual Understanding of Circular Dichroism Spectroscopy: The Case of Interacting Chromophores
Braden M. Weight, Aaron Forde, Sergei Tretiak
Exciton coupling shapes the photophysical and chiroptical properties of molecular aggregates, but a microscopic, real-space understanding of how intermolecular interactions generat…
physics.chem-ph2026
SEDACS: A Scalable Framework for Complex Chemistry Simulations
Cheng-Han Li, Joshua Finkelstein, Maksim Kulichenko +5
Graph-based linear-scaling electronic-structure theory provides a scalable framework for parallel quantum-mechanical molecular dynamics (QMD) simulations by exploiting the nearsigh…
physics.chem-ph2026
Spin-Flip Configuration Interaction for Strong Static Correlation in Quantum Electrodynamics
Braden M. Weight, Zheng Pei, Sergei Tretiak
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as oc…