Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits
Arturo Sauza‐de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G. Truhlar, Laura Gagliardi
Abstract
|. We have also investigated the dependence and sensitivity of the calculated ZFS parameters on the active space and the molecular geometry. The methodologies outlined here can guide future prediction of ZFS parameters in molecular qubit candidates.
Topics & Concepts
QubitChromiumDensity functional theoryQuantum mechanicsPhysicsMaterials scienceQuantumMetallurgyAdvanced Chemical Physics StudiesMagnetism in coordination complexesSpectroscopy and Quantum Chemical Studies