Excited state calculations in solids by auxiliary-field quantum Monte Carlo

Abstract

We present an approach for ab initio many-body calculations of excited states in solids. Using auxiliary-field quantum Monte Carlo, we introduce an orthogonalization constraint to prevent collapse of the stochastic Slater determinants in the imaginary-time propagation. Trial wave functions from density-functional calculations are used for the constraints. Detailed band structures calculated for standard semiconductors are in good agreement with GW and experimental results. For the challenging ZnO wurtzite structure, we obtain a fundamental band gap of 3.26(16) eV, consistent with experiments.

5 pages, 3 figures

References in corpus (8)

• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
• Finite-size correction in many-body electronic structure calculations
• Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
• Spatially inhomogeneous phase in the two-dimensional repulsive Hubbard model
• Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules
• Hybrid functionals within the all-electron FLAPW method: implementation and applications of PBE0
• A study of H+H${}_2$ and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with planewave and Gaussian basis sets

Cited by in corpus (22)

• Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
• Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo
• Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo
• Quantum Monte Carlo calculations in solids with downfolded Hamiltonians
• Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
• Solving Quasiparticle Band Spectra of Real Solids using Neural-Network Quantum States
• Electronic band gaps from Quantum Monte Carlo methods
• Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
• Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Unit
• Excited states in variational Monte Carlo using a penalty method
• Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization
• Frozen-orbital and downfolding calculations with auxiliary-field quantum Monte Carlo
• Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
• CPMC-Lab: A Matlab Package for Constrained Path Monte Carlo Calculations
• Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory
• Variational Excitations in Real Solids: Optical Gaps and Insights into Many-Body Perturbation Theory
• Structural, Electronic and Magnetic Properties of Bulk and Epitaxial LaCoO${}_3$ through Diffusion Monte Carlo
• Advances in Quantum Defect Embedding Theory
• Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo
• Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo inSolids with Optimized Gaussian Basis Sets
• Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
• Non-perturbative Many-Body Treatment of Molecular Magnets