Libxc: a library of exchange and correlation functionals for density functional theory

Abstract

The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with many successfully persisting in the electronic structure community and literature. Here, we present a library that contains routines to evaluate many of these functionals (around 180) and their derivatives.

15 pages

References in corpus (10)

• 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
• Development of Novel Density Functionals for Thermochemical Kinetics
• Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
• Functional form of the generalized gradient approximation for exchange: The PBE$\alpha$ functional
• A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
• Exchange-energy functionals for finite two-dimensional systems
• Density gradients for the exchange energy of electrons in two dimensions
• Local correlation functional for electrons in two dimensions

Cited by in corpus (28)

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• Simulating pump-probe photo-electron and absorption spectroscopy on the attosecond time-scale with time-dependent density-functional theory
• Orbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method
• Nonlocal van der Waals functionals for solids: Choosing an appropriate one
• Direct comparison of many-body methods for realistic electronic Hamiltonians
• Shortcomings of meta-GGA functionals when describing magnetism
• Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential
• Accurate high-harmonic spectra from time-dependent two-particle reduced density matrix theory
• Equation of state of warm-dense boron nitride combining computation, modeling, and experiment
• Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory
• The CECAM Electronic Structure Library and the modular software development paradigm
• A call to arms: making the case for more reusable libraries
• The Python-based Simulations of Chemistry Framework (PySCF)
• Implementation of self-consistent MGGA functionals in augmented plane wave based methods
• Importance of local exact exchange potential in hybrid functionals for accurate excited states
• Electronic friction coefficients from the atom-in-jellium model for $Z=1-92$
• First principles soft mode lattice dynamics of PbZr${}_{0.5}$Ti${}_{0.5}$O${}_3$ and shortcomings of the virtual crystal approximation
• Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
• A Method to Calculate Correlation for Density Functional Theory on a Quantum Processor
• Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water
• INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory
• First-principles study of electronic and optical properties in 1-D oligomeric derivatives of telomestatin
• Warming Up Density Functional Theory
• Calculated optical properties of BTTzR donor molecule and its derivatives
• Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional