Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians

Ma, Fengjie; Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry

doi:10.1103/physrevlett.114.226401

Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians

Journal Article · Mon Jun 01 00:00:00 EDT 2015 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.114.226401· OSTI ID:1565376

Ma, Fengjie ^[1]; Purwanto, Wirawan ^[1]; Zhang, Shiwei ^[1]; Krakauer, Henry ^[1]

College of William and Mary, Williamsburg, VA (United States). Dept. of Physics

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 Hamiltonian is systematically improvable and allows one to dial, in principle, between the simplest model and the original Hamiltonian. As a by-product, pseudopotential errors are essentially eliminated using a frozen-core treatment. The computational cost of the many-body calculation is dramatically reduced without sacrificing accuracy. We use the auxiliary-field quantum Monte Carlo (AFQMC) method to solve the downfolded Hamiltonian. Excellent accuracy is achieved for a range of solids, including semiconductors, ionic insulators, and metals. We further test the method by determining the spin gap in NiO, a challenging prototypical material with strong electron correlation effects. This approach greatly extends the reach of general, ab initio many-body calculations in materials.

View Accepted Manuscript (DOE)

Research Organization:: College of William and Mary, Williamsburg, VA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); UT-Battelle LLC/ORNL, Oak Ridge, TN (Unted States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; SC0001303; SC0008627

OSTI ID:: 1565376

Alternate ID(s):: OSTI ID: 1184671

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 22 Vol. 114; ISSN 0031-9007; ISSN PRLTAO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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