Related papers: Exchange-correlation energy from Green's functions
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
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…
A method to calculate the one-body Green's function for ground states of correlated electron materials is formulated by extending the variational Monte Carlo method. We benchmark against the exact diagonalization (ED) for the one- and…
The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The…
We construct a new functional for the single particle Green's function, which is a variant of the standard Baym Kadanoff functional. The stability of the stationary solutions to the new functional is directly related to aspects of the…
The real part of the self-energy of interacting two-dimensional electrons has been calculated in the t-matrix approximation. It is shown that the forward scattering results in an anomalous term leading to the vanishing renormalization…
It is well known that in the gradient expansion approximation to density functional theory (DFT) the gradient and Laplacian of the density make interchangeable contributions to the exchange correlation (XC) energy. This is an arbitrary…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
We study the problem of dielectric response in the strong coupling regime of a charge transfer insulator. The frequency and wave number dependence of the dielectric function $\epsilon ({\bf q},\omega)$ and its inverse $\epsilon ^{-1}({\bf…
With the hierarchical Green's function approach, we study a doped Mott insulator described with the Hubbard model by analytically solving the equations of motion of an one-particle Green's function and related multiple-point correlation…
State-of-the-art simulation tools for non-equilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterised by two different electro-chemical…
We calculate the ground state energies of a system of two dipolar fermions trapped in a harmonic oscillator potential. The dipoles are assumed to be aligned parallel to each other. We perform the calculations of ground state energy as a…
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…
We develop the extended dynamical mean field theory (E-DMFT) with a view towards realistic applications. {\bf 1)} We introduce an intuitive derivation of the E-DMFT formalism. By identifying the Hartree contributions before the E-DMFT…
While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
Using the strong coupling diagram technique for calculating the electron Green's function of the two-dimensional Hubbard model we have summed infinite sequences of ladder diagrams, which describe interactions of electrons with spin and…
Increasing interest in sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is…