King's College London
Browse

Data supporting Figure 5 of "Simple Fermionic backflow states via a systematically improvable tensor decomposition"

Download (4.67 kB)
dataset
posted on 2025-03-04, 14:56 authored by Massimo BortoneMassimo Bortone, Yannic Rath, George H. Booth

Ground state energies for the 6x6 hydrogen lattice in the STO-6G basis set at different interatomic distances obtained by the following methods:

  • variational Monte Carlo (VMC) with the CPD backflow ansatz using support dimension M=1 and no exchange cutoff
  • VMC with the CPD backflow ansatz using support dimension M=1 and an exchange cutoff K=5
  • VMC with the Gaussian Process state (GPS) multiplied by a Slater determinant using support dimension M=72
  • density matrix renormalization group (DMRG) with the matrix product state tensor network using bond dimension M=1024
  • unrestricted CCSD (UCCSD)
  • restricted Hartree-Fock (RHF)

Funding

United States Department of Defense | United States Air Force | AFMC | Air Force Office of Scientific Research (AF Office of Scientific Research) - FA8655-22-1-7011 [Booth]

RCUK | Engineering and Physical Sciences Research Council (EPSRC) - EP/P020194/1 [Booth]

RCUK | Engineering and Physical Sciences Research Council (EPSRC) - EP/T022213/1 [Booth]

Tier 2 Hub in Materials and Molecular Modelling

Engineering and Physical Sciences Research Council

Find out more...

The Materials and Molecular Modelling Hub

Engineering and Physical Sciences Research Council

Find out more...

History

Usage metrics

    Faculty of Natural, Mathematical & Engineering Sciences

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC