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…
Defect-Induced Magnetic Skyrmion in Two-Dimensional Chromium Tri-Iodide Monolayer
Ryan A. Beck, Lixin Lu, Peter V. Sushko +2
Chromium iodide monolayers, which have different magnetic properties in comparison to the bulk chromium iodide, have been shown to form skyrmionic states in applied electromagnetic…
High pressure, high temperature molecular doping of nanodiamond
Matthew J Crane, Alessio Petrone, Ryan A. Beck +5
The development of color centers in diamond as the basis for emerging quantum technologies has been limited by the need for ion implantation to create the appropriate defects. We p…