相关论文: Non-universality of commonly used correlation-ener…

Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…

A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…

The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…

Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…

Coordinate scaling of each spin density separately is considered in spin density functional theory. A virial theorem relates the spin-scaled correlation energy to the spin-scaled correlation potentials. An adiabatic connection formula…

Linearizing the Heisenberg equations of motion around the ground state of an interacting quantum many-body system, one gets a time-evolution generator in the positive cone of a real symplectic Lie algebra. The presence of disorder in the…

We test the Coulomb exchange and correlation energy density functionals of electron systems for atomic nuclei in the local density approximation (LDA) and the generalized gradient approximation (GGA). For the exchange Coulomb energies, it…

We point out that a typical two-electron distribution function in atoms and molecules often called the intracule depends sensitively on the electron-electron repulsion which leads to the so-called Coulomb correlation. The difference between…

We consider a two-dimensional Coulomb gas of positive and negative pointlike unit charges interacting via a logarithmic potential. The density (rather than the charge) correlation functions are studied. In the bulk, the form-factor theory…

We resolve the long-standing controversy over the surface energy of simple metals: Density functional methods that require uniform-electron-gas input agree with each other at many levels of sophistication, but not with high-level correlated…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

We analyze a decomposition of the Coulomb electron-electron interaction into a long-range and a short-range part in the framework of density functional theory, deriving some scaling relations and the corresponding virial theorem. We study…

The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange-correlation energy…

Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…

Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…

High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion dominated interactions. The performance of some commonly used…

We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…

An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…

We have used the analogy between gravitational systems and non-homogeneous fluid flows to calculate the density-density correlation function of an atomic Bose-Einstein condensate in the presence of an acoustic black hole. The emission of…

Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)_infinity and (HCl)_infinity. We employ series of correlation consistent basis sets up to quintuple zeta…