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

We study the relation between quantum entanglement and electron correlation in quantum chemistry calculations. We prove that the Hartree-Fock (HF) wave function does not violate Bell's inequality, thus is not entangled while the…

An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…

In both molecular physics and condensed matter theory, deeper understanding of the correlation energy density epsilon_c (r) remains a high priority. By adopting Loewdin's definition of correlation energy as the difference between the exact…

An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…

It is shown that the electron density functional correlation functional satisfies an equation that links the N-electron and (N-1)-electron densities of the same adiabatically scaled Hamiltonian of the interacting electron system.

Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate…

We derive analytical expressions for the correlation functions of the electronic conductance fluctuations of an open quantum dot under several conditions. Both the variation of energy and that of an external parameter such as an applied…

Equilibrium constants for Hydrogen and Helium isotopes as a function of density and temperature are measured in the framework of the study made by Qin et al. [Qin L et al 2012 Phys. Rev. Lett. 108 172701]. We review and comment on all…

The Debye-H\"uckel approximation to the free-energy of a simple fluid is written as a functional of the pair correlation function. This functional can be seen as the Debye-H\"uckel equivalent to the functional derived in the hyper-netted…

We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…

We derive a general relation between correlators of density of states fluctuations and density response functions. It applies equally to quantum chaotic systems of pure symmetry (unitary, orthogonal, and symplectic) as well as to the…

Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…

The functional-renormalization-group aided density-functional theory (FRG-DFT) is applied to the two-dimensional homogeneous electron gas (2DHEG). The correlation energy of the 2DHEG is derived as a function of the Wigner-Seitz radius $…

Partitioning of helium atom's correlation energy into radial and angular contributions, although of fundamental interest, has eluded critical scrutiny. Conventionally, radial and angular correlation energies of helium atom are defined for…

It is shown that in adiabatic approximation for nuclei the many-component Coulomb system cannot be described on the basis of the grand canonical ensemble. Using the variational Bogolyubov's procedure for the free energy, the Hohenberg-Kohn…

The ``extended Overhauser model'' [Overhauser, Can. J. Phys. 1995, 73, 683] for the calculation of the spherically and system-averaged pair density (APD) has been recently combined with the Kohn-Sham equations to yield realistic APD and…

We calculate the correlation energy of a two-dimensional homogeneous electron gas using several available approximations for the exchange-correlation kernel $f_{\rm xc}(q,\omega)$ entering the linear dielectric response of the system. As in…

We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…

Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation…

The cross section for single K-shell ionization by a high-energy photon is evaluated in the next-to-leading order of the nonrelativistic perturbation theory with respect to the electron-electron interaction. The screening corrections are of…