Linear density response function within the time-dependent exact-exchange approximation

Abstract

We have calculated the frequency-dependent exact exchange (EXX) kernel of time-dependent (TD) density functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the linear density response function and obtained static polarizabilites, van der Waals coefficients and correlation energies for all spherical spin compensated atoms up to Argon. Some discrete excitation energies have also been calculated for Be and Ne. As might be expected, the results of the TDEXX approximation are close to those of TD Hartree-Fock theory. In addition, correlation energies obtained by integrating over the strength of the Coulomb interaction turn out to be highly accurate.

10 pages, 5 figures

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• Comparative study of many-body perturbation theory and time-dependent density functional theory in the out-of-equilibrium Anderson model
• Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels
• Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation
• Singles correlation energy contributions in solids
• Correlation energy within exact-exchange ACFD theory: systematic development and simple approximations
• Exact-exchange kernel of time-dependent density functional theory: Frequency dependence and photoabsorption spectra of atoms
• Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory
• Spin gaps and spin-flip energies in density-functional theory
• Beyond the random phase approximation with a local exchange vertex
• The flexible nature of exchange, correlation and Hartree physics: resolving "delocalization" errors in a 'correlation free' density functional
• Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
• Beyond the RPA on the cheap: improved correlation energies with the efficient "Radial Exchange Hole" kernel
• A discontinuous functional for linear response time-dependent density functional theory: the exact-exchange kernel and approximate forms
• Molecular bonding with the RPAx: from weak dispersion forces to strong correlation
• Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiO
• Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
• Correlation energies beyond the random-phase approximation: ISTLS applied to spherical atoms and ions
• Assessment of the second-order statically screened exchange correction to the random phase approximation for correlation energies
• Random phase approximation with exchange for an accurate description of crystalline polymorphism
• Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
• Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation
• Insights From Exact Exchange-Correlation Kernels
• Ultra-nonlocality in density functional theory for photo-emission spectroscopy
• Casimir-Polder size consistency -- a constraint violated by some dispersion theories
• Accurate Total Energies from the Adiabatic-Connection Fluctuation-Dissipation Theorem
• Quasi-boson approximation yields accurate correlation energy in the 2D electron gas
• Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations
• Optimized effective potential forces with the plane-wave and pseudopotential method