Related papers: Accurate Total Energies from the Adiabatic-Connect…
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is…
The exact exchange-correlation (xc) kernel $f_\mathrm{xc}(x,x',\omega)$ of linear response time-dependent density functional theory is computed over a wide range of frequencies, for three canonical one-dimensional finite systems. Methods…
We demonstrate that ground state energies approaching chemical accuracy can be obtained by combining the adiabatic connection fluctuation-dissipation theorem (ACFDT) with time-dependent density functional theory (TDDFT). The key ingredient…
Recently there has been a renewed interest in the calculation of exact-exchange and RPA correlation energies for realistic systems. These quantities are main ingredients of the so-called EXX/RPA+ scheme which has been shown to be a…
We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set…
Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory (DFT) calculations. However, when applied to more than two atoms, these methods are still…
We have calculated the correlation energy of the homogeneous electron gas (HEG) and the dissociation energy curves of molecules with covalent bonds from a novel implementation of the adiabatic connection fluctuation dissipation (ACFD)…
For two prototype systems, we calculate the exact exchange-correlation kernels $f_{\mathrm{xc}}(x,x',\omega)$ of time-dependent density functional theory. $f_{\mathrm{xc}}$, the key quantity for optical absorption spectra of electronic…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
We review the theory and application of adiabatic exchange-correlation (xc-) kernels for ab initio calculations of ground state energies and quasiparticle excitations within the frameworks of the adiabatic connection fluctuation dissipation…
The dynamical exchange-correlation kernel $f_{xc}$ of a non-uniform electron gas is an essential input for the time-dependent density functional theory of electronic systems. The long-wavelength behavior of this kernel is known to be of the…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
We express the high-frequency (anti-adiabatic) limit of the exchange-correlation kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the kinetic stress tensor, the…
The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequency-dependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the…
We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…
Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives…
We investigate a number of formal properties of the adiabatic strictly-correlated electrons (SCE) functional, relevant for time-dependent potentials and for kernels in linear response time-dependent density functional theory. Among the…
In the framework of time-dependent density functional theory (TDDFT), the exact exchange-correlation (xc) kernel $f_{xc}(n,q,\omega)$ determines the ground-state energy, excited-state energies, lifetimes, and the time-dependent linear…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…