Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals

Abstract

We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater--Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d transition-metal compounds, which we adopt as examples. We illustrate how exchange-correlation functionals with variable exact-exchange component can be exploited to reduce the fixed-node errors. On the basis of these results we argue that the fixed-node quantum Monte Carlo provides a variational approach for optimization of effective hamiltonians with parameters.

8 pages, 6 figures, RevTeX4

References in corpus (14)

• Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Effects of Backflow Correlation in the Three-Dimensional Electron Gas: Quantum Monte Carlo Study
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Finite-size errors in continuum quantum Monte Carlo calculations
• Correlated geminal wave function for molecules: an efficient resonating valence bond approach
• Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
• Energy and variance optimization of many body wave functions
• Pfaffian pairing wave functions in electronic structure quantum Monte Carlo
• Pfaffian pairing and backflow wave functions for electronic structure quantum Monte Carlo methods
• Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo
• Quantum Monte Carlo calculations of structural properties of FeO under pressure
• Many-body wavefunctions for normal liquid ${}^3$He
• Structural (B1 to B8) Phase Transition in MnO under Pressure: Comparison of All-electron and Pseudopotential Approaches

Cited by in corpus (31)

• Applications of quantum Monte Carlo methods in condensed systems
• Computation of the correlated metal-insulator transition in vanadium dioxide from first principles
• The effect of electron correlation on the electronic structure and spin-lattice coupling of the high-T${}_c$ cuprates: quantum Monte Carlo calculations
• Discovering correlated fermions using quantum Monte Carlo
• Point-Defect Optical Transitions and Thermal Ionization Energies from Quantum Monte Carlo Methods: Application to F-center Defect in MgO
• Quantum Monte Carlo for Noncovalent Interactions: An Efficient Protocol Attaining Benchmark Accuracy
• Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen
• Spin density distribution in open-shell transition metal systems: A comparative post-Hartree-Fock, Density Functional Theory and quantum Monte Carlo study of the CuCl2 molecule
• A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe
• Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: case study of zinc selenide and zinc oxide
• Diffusion quantum Monte Carlo calculations of SrFeO${}_3$ and LaFeO${}_3$
• Charge density and redox potential of LiNiO2 using ab initio diffusion quantum Monte Carlo
• Competing collinear magnetic structures in superconducting FeSe by first principles quantum Monte Carlo calculations
• On the accuracy of the HSE hybrid functional to describe many-electron interactions and charge localization in semiconductors
• Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
• A computational scheme to evaluate Hamaker constants of molecules with practical size and anisotropy
• Fixed-Node Diffusion Monte Carlo of Lithium Systems
• Many-body electronic structure of LaScO${}_3$ by real space quantum Monte Carlo
• Structural, Electronic and Magnetic Properties of Bulk and Epitaxial LaCoO${}_3$ through Diffusion Monte Carlo
• Finite-size correction in many-body electronic structure calculations of magnetic systems
• Types of single particle symmetry breaking in transition metal oxides due to electron correlation
• Prediction for the singlet-triplet excitation energy for the spinel MgTi${}_2$O${}_4$ using first-principles diffusion Monte Carlo
• The importance of sigma bonding electrons for the accurate description of electron correlation in graphene
• Quantum Monte Carlo study of the metal to insulator transition on a honeycomb lattice with 1/r interactions
• Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
• Identifying materials with charge-spin physics using charge-spin susceptibility computed from first principles
• Fixed-node and fixed-phase approximations and their relationship to variable spins in quantum Monte Carlo
• A Quantum Monte Carlo Study of mono(benzene)TM and bis(benzene)TM Systems
• Electron correlation effects and spin-liquid state in the Herbertsmithite Kagome lattice
• General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
• Assessing Orbital Optimization in Variational and Diffusion Monte Carlo