4 papers
Relativistic Dirac-Coulomb-Breit Four-Component Multireference Perturbation Theory within the Small Tensor Product Distributed Active Space Framework
Rajat Majumder, Shiv Upadhyay, Ryan A. Beck +2
We present a four-component multireference second-order perturbation theory (4C-MRPT2) within the small tensor product distributed active space (STP-DAS) framework. The formulation…
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…
Molecular g-Tensors From Spin-Orbit Quasidegenerate N-electron Valence Perturbation Theory: Benchmarks, Intruder-State Mitigation, and Practical Guidelines
Nicholas Yiching Chiang, Rajat Majumder, Alexander Yu. Sokolov
Accurate prediction of molecular g-tensors for open-shell systems requires a balanced treatment of multireference electron correlation and relativistic spin-orbit coupling. Here, w…
Algebraic Diagrammatic Construction Theory of Charged Excitations With Consistent Treatment of Spin-Orbit Coupling and Dynamic Correlation
Rajat Majumder, Alexander Yu. Sokolov
We present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implem…