3 papers
physics.chem-ph2025
Numerically Exact Configuration Interaction at Quadrillion-Determinant Scale
Agam Shayit, Can Liao, Shiv Upadhyay +5
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exac…
cond-mat.mes-hall2025
Chirality-Driven Magnetization Emerges from Relativistic Four-Current Dynamics
Shiv Upadhyay, Xuechen Zheng, Tian Wang +4
Chirality-induced spin selectivity (CISS) is a striking quantum phenomenon in which electron transport through chiral molecules leads to spin polarization -- even in the absence of…
physics.chem-ph2025
Two-component relativistic equation-of-motion coupled cluster for electron ionization
Stephen H. Yuwono, Run R. Li, Tianyuan Zhang +2
We present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of…