Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel

Abstract

We present an analysis of the static exchange-correlation (XC) kernel computed from hybrid functionals with a single mixing coefficient such as PBE0 and PBE0-1/3. We break down the hybrid XC kernels into the exchange and correlation parts using the Hartree-Fock functional, the exchange-only PBE, and the correlation-only PBE. This decomposition is combined with exact data for the static XC kernel of the uniform electron gas and an Airy gas model within a subsystem functional approach. This gives us a tool for the nonempirical choice of the mixing coefficient at ambient and extreme conditions. Our analysis provides physical insights into the effect of the variation of the mixing coefficient in hybrid functionals, which is of immense practical value. The presented approach is general and can be used for other type of functionals like screened hybrids.

References in corpus (36)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Perspective on density functional theory
• Long-range/short-range separation of the electron-electron interaction in density functional theory
• The Uniform Electron Gas at Warm Dense Matter Conditions
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
• Ab initio simulation of warm dense matter
• {\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit
• Edge Electron Gas
• Theoretical foundations of quantum hydrodynamics for plasmas
• The importance of finite-temperature exchange-correlation for warm dense matter calculations
• The exchange energy in the local Airy gas approximation
• The Static Local Field Correction of the Warm Dense Electron Gas: An ab Initio Path Integral Monte Carlo Study and Machine Learning Representation
• Effective Static Approximation: A Fast and Reliable Tool for Warm Dense Matter Theory
• Nonlinear Electronic Density Response in Warm Dense Matter
• Accurate Temperature Diagnostics for Matter under Extreme Conditions
• Influence of finite temperature Exchange-Correlation effects in Hydrogen
• Permutation Blocking Path Integral Monte Carlo approach to the Static Density Response of the Warm Dense Electron Gas
• Density Response of the Warm Dense Electron Gas beyond Linear Response Theory: Excitation of Harmonics
• Dynamical structure factor of strongly coupled ions in a dense quantum plasma
• Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations
• First-principles modeling of plasmons in aluminum under ambient and extreme conditions
• Overcoming finite-size effects in electronic structure simulations at extreme conditions
• Ab initio Static Exchange-Correlation Kernel across Jacob's Ladder without functional derivatives
• The Relevance of Electronic Perturbations in the Warm Dense Electron Gas
• Benchmarking Exchange-Correlation Functionals in the Spin-Polarized Inhomogeneous Electron Gas under Warm Dense Conditions
• Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations
• Metallization of Shock-Compressed Liquid Ammonia
• Shock Physics in Warm Dense Matter--a quantum hydrodynamics perspective
• Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
• Towards a Quantum Fluid Theory of Correlated Many-Fermion Systems from First Principles
• Reconciling ionization energies and band gaps of warm dense matter derived with ab initio simulations and average atom models
• Thermal Signals from Collective Electronic Excitations in Inhomogeneous Warm Dense Matter
• Physical insights from imaginary-time density--density correlation functions
• Density-Functional-Theory Perspective on the Non-Linear Response of Correlated Electrons Across Temperature Regimes

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• Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogen
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• Excitation signatures of isochorically heated electrons in solids at finite wavenumber explored from first principles
• Machine learning the electronic structure of matter across temperatures
• Ultrafast Heating Induced Suppression of $d$-band Dominance in the Electronic Excitation Spectrum of Cuprum
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