Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide

Abstract

Auxiliary-field quantum Monte Carlo (AFQMC) has repeatedly demonstrated itself as one of the most accurate quantum many-body methods, capable of simulating both real and model systems. In this article we investigate the application of AFQMC to realistic strongly correlated materials in periodic Gaussian basis sets. Using nickel oxide (NiO) as an example, we investigate the importance of finite size effects and basis set errors on the structural properties of the correlated solid. We provide benchmark calculations for NiO and compare our results to both experiment measurements and existing theoretical methods. (LLNL-JRNL-752156)

arXiv comment10 pages, 5 figures, 1 table

References in corpus (46)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Separable Dual Space Gaussian Pseudo-potentials
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Heavy Fermions and Quantum Phase Transitions
• Stripe order in the underdoped region of the two-dimensional Hubbard model
• Quantum magnetism and criticality
• A Constrained Path Monte Carlo Method for Fermion Ground States
• 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
• Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Finite-size errors in continuum quantum Monte Carlo calculations
• Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
• Finite-size correction in many-body electronic structure calculations
• LDA+DMFT computation of the electronic spectrum of NiO
• Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids
• Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
• Gaussian and plane-wave mixed density fitting for periodic systems
• Benchmark study of the two-dimensional Hubbard model with auxiliary-field quantum Monte Carlo method
• Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas
• Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules
• Quantum Monte Carlo method for the ground state of many-boson systems
• Pressure-induced diamond to beta-tin transition in bulk silicon: a near-exact quantum Monte Carlo study
• Discovering correlated fermions using quantum Monte Carlo
• Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: potential energy curves of low lying C2 singlet states
• Coupling quantum Monte Carlo and independent-particle calculations: self-consistent constraint for the sign problem based on density or density matrix
• Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets
• Quantum Monte Carlo calculations in solids with downfolded Hamiltonians
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Computation of dynamical correlation functions for many fermion systems with auxiliary-field quantum Monte Carlo
• Computation of ground-state properties in molecular systems: back-propagation with auxiliary-field quantum Monte Carlo
• Excited state calculations in solids by auxiliary-field quantum Monte Carlo
• GW approximation with LSDA+U method and applications to NiO, MnO, and V${}_2$O${}_3$
• Phase Stability and Properties of Manganese Oxide Polymorphs: Assessment and Insights from Diffusion Monte Carlo
• Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules
• Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems
• Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo
• Frozen-orbital and downfolding calculations with auxiliary-field quantum Monte Carlo
• Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials
• Auxiliary-field quantum Monte Carlo study of first- and second-row post-d elements
• Imaginary Time Correlations and the phaseless Auxiliary Field Quantum Monte Carlo
• A study of H+H${}_2$ and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with planewave and Gaussian basis sets
• Finite-size correction in many-body electronic structure calculations of magnetic systems

Cited by in corpus (21)

• QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
• On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
• Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C${}_{36}$ Fullerene and an Iron Porphyrin Model Complex
• Measuring Electron Correlation. The Impact of Symmetry and Orbital Transformations
• Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Unit
• Finite Temperature Auxiliary Field Quantum Monte Carlo in the Canonical Ensemble
• Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure
• The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
• Stochastic Resolution-of-the-Identity Auxiliary-Field Quantum Monte Carlo: Scaling Reduction without Overhead
• Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids
• Complementary First and Second Derivative Methods for Ansatz Optimization in Variational Monte Carlo
• Quantum Computation of Reactions on Surfaces Using Local Embedding
• Quantum Simulations of Chemistry in First Quantization with any Basis Set
• Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach
• Quantum spin torque driven transmutation of antiferromagnetic Mott insulator
• Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
• Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo inSolids with Optimized Gaussian Basis Sets
• Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide to TPa pressures and eV temperatures
• Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
• Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo