TY - JOUR
T1 - Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
AU - Taheridehkordi, Amir
AU - Schlipf, Martin
AU - Sukurma, Zoran
AU - Humer, Moritz
AU - Grüneis, Andreas
AU - Kresse, Georg
N1 - Publisher Copyright:
© 2023 Author(s).
PY - 2023/7/28
Y1 - 2023/7/28
N2 - We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of applying our implementation to solids. We use a singular value decomposition to compress the two-body Hamiltonian and, thus, reduce the computational cost. Consistent correlation energies from the primitive-cell sampling and the corresponding supercell calculations numerically verify our implementation. We calculate the equation of state for diamond and the correlation energies for a range of prototypical solid materials. A down-sampling technique along with natural orbitals accelerates the convergence with respect to the number of orbitals and crystal momentum points. We illustrate the competitiveness of our implementation in accuracy and computational cost for dense crystal momentum point meshes compared to a well-established quantum-chemistry approach, the coupled-cluster ansatz including singles, doubles, and perturbative triple particle-hole excitation operators.
AB - We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of applying our implementation to solids. We use a singular value decomposition to compress the two-body Hamiltonian and, thus, reduce the computational cost. Consistent correlation energies from the primitive-cell sampling and the corresponding supercell calculations numerically verify our implementation. We calculate the equation of state for diamond and the correlation energies for a range of prototypical solid materials. A down-sampling technique along with natural orbitals accelerates the convergence with respect to the number of orbitals and crystal momentum points. We illustrate the competitiveness of our implementation in accuracy and computational cost for dense crystal momentum point meshes compared to a well-established quantum-chemistry approach, the coupled-cluster ansatz including singles, doubles, and perturbative triple particle-hole excitation operators.
UR - http://www.scopus.com/inward/record.url?scp=85165671764&partnerID=8YFLogxK
U2 - 10.48550/arXiv.2304.14029
DO - 10.48550/arXiv.2304.14029
M3 - Article
C2 - 37493127
AN - SCOPUS:85165671764
VL - 159
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 4
M1 - 044109
ER -