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Quantum Monte Carlo calculations in solids with downfolded Hamiltonians
Fengjie Ma, Wirawan Purwanto, Shiwei Zhang +1
We present a systematic downfolding many-body approach for extended systems. Many-body calculations operate on a simpler Hamiltonian which retains material-specific properties. The…
FFLO order in ultra-cold atoms in three-dimensional optical lattices
Peter Rosenberg, Simone Chiesa, Shiwei Zhang
We investigate different ground-state phases of attractive spin-imbalanced populations of fermions in 3-dimensional optical lattices. Detailed numerical calculations are performed…
An Auxiliary-Field Quantum Monte Carlo Study of the Chromium Dimer
Wirawan Purwanto, Shiwei Zhang, Henry Krakauer
The chromium dimer (Cr2) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual…
CPMC-Lab: A Matlab Package for Constrained Path Monte Carlo Calculations
Huy Nguyen, Hao Shi, Jie Xu +1
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of…
The Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene
Yudistira Virgus, Wirawan Purwanto, Henry Krakauer +1
We investigate the stability and electronic properties of single Co atoms on graphene with near-exact many-body calculations. A frozen-orbital embedding scheme was combined with au…
Symmetry-projected Wave Functions in Quantum Monte Carlo Calculations
Hao Shi, Carlos A. Jiménez-Hoyos, R. Rodríguez-Guzmán +2
We consider symmetry-projected Hartree--Fock trial wave functions in constrained-path Monte Carlo (CPMC) calculations. Previous CPMC calculations have mostly employed Hartree--Fock…