Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids

• Published in: arXiv.org
• Main Authors: Taheridehkordi, Amir, Schlipf, Martin, Sukurma, Zoran, Humer, Moritz, Grüneis, Andreas, Kresse, Georg
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 27.04.2023
• Subjects: Computational efficiency; Computing costs; Diamonds; Equations of state; Mathematical analysis; Momentum; Monte Carlo simulation; Orbitals; Physics - Chemical Physics; Physics - Computational Physics; Plane waves; Quantum chemistry; Sampling methods; Singular value decomposition
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.2304.14029

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 comparing to a well-established quantum-chemistry approach, the coupled-cluster ansatz including singles, doubles and perturbative triple particle-hole excitation operators.