Accurate many-body electronic structure near the basis set limit: Application to the chromium dimer
Junhao Li, Yuan Yao, Adam A. Holmes, Matthew Otten, Qiming Sun, Sandeep Sharma, C. J. Umrigar
Abstract
The authors use the recently developed semistochastic heat bath configuration interaction method to calculate the potential energy curve of the very challenging Cr${}_{2}$ dimer. Despite the fact that the largest Hilbert space has dimension ${10}^{42}$, the paper obtains energies with estimated errors of a few mHa or less.
Topics & Concepts
Electronic structureDimension (graph theory)Basis (linear algebra)DimerEnergy (signal processing)ChromiumSpace (punctuation)Hilbert spaceSet (abstract data type)Basis setPhysicsElectronic systemsMathematicsMaterials sciencePotential energyChemistryAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceAdvanced Physical and Chemical Molecular Interactions