5 papers
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…
First-Principles Insights into Surface and Ligand Effects in Stoichiometric HgTe Quantum Dots
Raagya Arora, Patrick J. Lohr, Dibyajyoti Ghosh +2
HgTe quantum dots are promising mid-infrared nanomaterials owing to their exceptional bandgap tunability, yet their electronic structure is strongly influenced by surface coordinat…
Agentic multi-fidelity learning of quasiparticle and excitonic properties
Arnab Neogi, Aaron Forde, Christopher A. Lane +2
Many-body GW-Bethe-Salpeter equation calculations are essential for accurate simulations of electronic structure and optical properties in modern low-dimensional nanomaterials. How…
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…
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…