Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo

Abstract

We propose an improved twist-averaging scheme for quantum Monte Carlo methods that use converged Kohn-Sham or Hartree-Fock orbitals as the reference. This twist-averaging technique is tailored to sample the Brillouin zone of magnetic metals, although it naturally extends to nonmagnetic conducting systems. The proposed scheme aims to reproduce the reference magnetization and achieves charge neutrality by construction, thus avoiding the large energy fluctuations and the postprocessing needed to correct the energies. It shows the most robust convergence of total energy and magnetism to the thermodynamic limit when compared to four other twist-averaging schemes. Diffusion Monte Carlo applications are shown on nonmagnetic Al and ferromagnetic $\alpha$-Fe. The cohesive energy of Al in the thermodynamic limit shows an excellent agreement with the experimental result. Furthermore, the magnetic moments in $\alpha$-Fe exhibit rapid convergence with an increasing number of twists.

References in corpus (39)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Quantum ESPRESSO toward the exascale
• Thermal Contraction and Disordering of the Al(110) Surface
• Recent developments in the PySCF program package
• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo
• Quantum Monte Carlo method using phase-free random walks with Slater determinants
• QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Finite-size errors in continuum quantum Monte Carlo calculations
• Applications of quantum Monte Carlo methods in condensed systems
• A Data Ecosystem to Support Machine Learning in Materials Science
• QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
• Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited
• Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids
• Finite size errors in quantum many-body simulations of extended systems
• Benchmark study of the two-dimensional Hubbard model with auxiliary-field quantum Monte Carlo method
• New generation of effective core potentials from correlated calculations: 3d transition metal series
• Quantum Monte Carlo method for the ground state of many-boson systems
• Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
• Quantum Monte Carlo calculations of energy gaps from first principles
• Benchmarking Hydrogen-Helium Mixtures with QMC: Energetics, Pressures, and Forces
• Renormalization factor and effective mass of the two-dimensional electron gas
• Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum
• Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems
• The Crystallography of Aluminum and its Alloys
• Low-density Phase Diagram of the Three-Dimensional Electron Gas
• Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases
• Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
• Exact special twist method for quantum Monte Carlo simulations
• An efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations
• Unravelling H${}_2$ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
• Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations
• The role of electron correlations in the electronic structure of putative Chern magnet TbMn${}_6$Sn${}_6$
• An efficient hybrid orbital representation for quantum Monte Carlo calculations
• Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo

Cited by in corpus (3)

• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
• Quantum Monte Carlo and density functional theory study of strain and magnetism in 2D 1T-VSe${}_2$ with charge density wave states
• Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo