Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic

Abstract

Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact exchange, improving agreement with measured electronic and structural properties. However, calculations with hybrid functionals require substantial computational resources, limiting their use. By calculating the exchange interaction of periodic systems with single-precision arithmetic, the computation time is cut nearly in half with a negligible loss in accuracy. This improvement makes exact exchange calculations quicker and more feasible, especially for high-throughput calculations. Example hybrid density-functional theory calculations of band energies, forces, and x-ray absorption spectra show that this single-precision implementation maintains accuracy with significantly reduced runtime and memory requirements.

References in corpus (20)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• 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
• Optimized norm-conserving Vanderbilt pseudopotentials
• Maximally localized Wannier functions: Theory and applications
• Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Exponential localization of Wannier functions in insulators
• Bethe-Salpeter Equation Calculations of Core Excitation Spectra
• Deep Potential: a general representation of a many-body potential energy surface
• VO2: A Novel View from Band Theory
• Order-N implementation of exact exchange in extended systems
• Efficient implementation of core-excitation Bethe Salpeter equation calculations
• Adaptively Compressed Exchange Operator
• Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics
• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics I: Theory, Algorithm, and Performance
• Unified Band Theoretic Description of Electronic and Magnetic Properties of Vanadium Dioxide Phases
• Large-scale atomistic density functional theory calculations of phosphorus-doped silicon quantum bits

Cited by in corpus (7)

• GPU Acceleration of Large-Scale Full-Frequency GW Calculations
• CIDER: An Expressive, Nonlocal Feature Set for Machine Learning Density Functionals with Exact Constraints
• Nonlocal Machine-Learned Exchange Functional for Molecules and Solids
• Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
• Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
• Shifting sands of hardware and software in exascale quantum mechanical simulations
• Achieving an Order of Magnitude Speed-up in Hybrid Functional and Plane Wave based Ab Initio Molecular Dynamics: Applications to Proton Transfer Reactions in Enzymes and in Solution