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

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...