265 citations · 555 across the 5 of their papers we have counts for
5 papers
The chromium dimer: closing a chapter of quantum chemistry
Henrik R. Larsson, Huanchen Zhai, C. J. Umrigar +1
The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so fa…
Optimizing large parameter sets in variational quantum Monte Carlo
Eric Neuscamman, C. J. Umrigar, Garnet Kin-Lic Chan
We present a technique for optimizing hundreds of thousands of variational parameters in variational quantum Monte Carlo. By introducing iterative Krylov subspace solvers and by mu…
Compact and Flexible Basis Functions for Quantum Monte Carlo Calculations
F. R. Petruzielo, Julien Toulouse, C. J. Umrigar
Molecular calculations in quantum Monte Carlo frequently employ a mixed basis consisting of contracted and primitive Gaussian functions. While standard basis sets of varying size a…
A natural orbital functional for the many-electron problem
S. Goedecker, C. Umrigar
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sha…
Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach
Claudia Filippi, C. J. Umrigar, Xavier Gonze
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separ…