17 citations · 41 across the 6 of their papers we have counts for
7 papers
Efficient Spin-Orbit Coupling in Algebraic Diagrammatic Construction Theory: A State-Interaction Approach
Nicholas Yiching Chiang, Rajat Majumder, Terrence L. Stahl +2
Spin-orbit coupling and electron correlation play important roles in a broad range of chemical and physical phenomena. In this work, we systematically assess the performance of sin…
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…
Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory
Rajat Majumder, Alexander Yu. Sokolov
We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description of s…
Simulating Transient X-ray Photoelectron Spectra of Fe(CO)5 and Its Photodissociation Products With Multireference Algebraic Diagrammatic Construction Theory
Nicholas P. Gaba, Carlos E. V. de Moura, Rajat Majumder +1
Accurate simulations of transient X-ray photoelectron spectra (XPS) provide unique opportunities to bridge the gap between theory and experiment in understanding the photoactivated…
Simulating Spin-Orbit Coupling With Quasidegenerate N-Electron Valence Perturbation Theory
Rajat Majumder, Alexander Yu. Sokolov
We present the first implementation of spin-orbit coupling effects in fully internally contracted second-order quasidegenerate N-electron valence perturbation theory (SO-QDNEVPT2).…