7 citations · 13 across the 5 of their papers we have counts for
3 papers · 1 filter
Quaternion Dirac--Coulomb--Breit Integral Transformation for Relativistic Four-Component Correlated Electronic Structure Theory
Martijn Oele, Rajat Majumder, Shiv Upadhyay +5
High-accuracy correlated four-component relativistic electronic structure methods are typically formulated in terms of integrals over molecular orbital (MO). Consequently, an effic…
Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space
Shiv Upadhyay, Agam Shayit, Tianyuan Zhang +3
Accuracy, variationality, and convergence underpin the reliability of modern electronic structure methods, yet definitive benchmarks in the relativistic regime remain elusive due t…
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…