4 papers
Can Autonomous LLM Agents Execute Multireference Quantum Chemistry Calculations?
Victor Chang Lee, James M. Rondinelli
Multireference electronic-structure calculations remain difficult to automate because critical workflow decisions, including active-space selection, state averaging, convergence re…
Isostructural electronic transition in MoS probed by solid-state high harmonic generation spectroscopy
Bailey R. Nebgen, Victor Chang Lee, Jacob A. Spies +5
Studying materials under extreme pressure in diamond anvil cells (DACs) is key to discovering new states of matter, yet no method currently allows the direct measurement of the ele…
Moiré-Tunable Localization of Simultaneous Type I and Type II Band Alignment in a MoSe2/WS2 Heterobilayer
Jiaxuan Guo, Zachary H. Withers, Ziling Li +9
Moiré heterobilayers exhibiting spatially varying band alignment and electron and hole localization that can be precisely controlled through the twist angle have emerged as excitin…
Data-driven Low-rank Approximation for Electron-hole Kernel and Acceleration of Time-dependent GW Calculations
Bowen Hou, Jinyuan Wu, Victor Chang Lee +3
Many-body electron-hole interactions are essential for understanding non-linear optical processes and ultrafast spectroscopy of materials. Recent first principles approaches based…