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