相关论文: Adiabatic connection interaction strength interpol…
In density functional theory (DFT), the exchange-correlation functional can be exactly expressed by the adiabatic connection integral. It has been noticed that as lambda goes to infinity, the lambda^(-1) term in the expansion of W(lambda)…
The adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation series has been recently shown to have a large coupling-strength expansion in terms of functionals of the Hartree-Fock density with a clear…
We derive rigorously the leading order of the correlation energy of a Fermi gas in a scaling regime of high density and weak interaction. The result verifies the prediction of the random-phase approximation. Our proof refines the method of…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
Absolute cross sections for electron-impact single ionisation (EISI) of multiply charged tungsten ions (W$^{q+}$) with charge states in the range $ 11 \leq q \leq 18$ in the electron-ion collision energy ranges from below the respective…
We introduce a first principles approach to determine the strength of the electronic correlations based on the fully self consistent GW approximation. The approach provides a seamless interface with dynamical mean field theory, and gives…
The high fidelity generation of strongly entangled states of many particles, such as cat states, is a particularly demanding challenge. One approach is to drive the system, within a certain final time, as adiabatically as possible, in order…
In recent work, generalized gradient approximations (GGA's) have been constructed from the energy density of the Airy gas for exchange but not for correlation. We report the random phase approximation (RPA) conventional correlation energy…
An extremely easy method for accurately calculating the adiabatic connection of density functional theory is presented, and its accuracy tested on both Hooke's atom and the He atom. The method is easy because calculations are needed only…
A controversial issue on whether the electron-phonon interaction (EPI) is crucial for high-temperature superconductivity or it is weak and inessential has remained one of the most challenging problems of contemporary condensed matter…
We develop and test a method that integrates many-electron weak-field asymptotic theory (ME-WFAT) [Phys. Rev. A 89, 013421 (2014)] in the integral representation (IR) into the density functional theory (DFT) framework. In particular, we…
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the…
The ground states of the homogeneous electron gas and the homogeneous electron liquid are cornerstones in quantum physics and chemistry. They are archetypal systems in the regime of slowly varying densities in which the exchange-correlation…
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…
The dynamical response theory is used to obtain an analytical expression for the exchange energy of a quantum wire for arbitrary polarization and width. It reproduces the known form of exchange energy for 1D electron gas in the limit of…
We find that energy surfaces of more than two atoms or molecules interacting via dipole-dipole po- tentials generically possess conical intersections (CIs). Typically only few atoms participate strongly in such an intersection. For the…
High precision multipole polarizabilities, $\alpha_{\ell}$ for $\ell \le 4$ of the $1s$ ground state of the hydrogen isoelectronic series are obtained from the Dirac equation using the B-spline method with Notre Dame boundary conditions.…
It is shown that the non-relativistic ground state energy of helium-like and lithium-like ions with static nuclei can be interpolated in full physics range of nuclear charges $Z$ with accuracy of not less than 6 decimal digits (d.d.) or 7-8…
In this paper we investigate the effect of strong electronic interactions on the thermoelectric properties of a simple generic system, consisting of a single correlated layer sandwiched between two metallic leads. Results will be given for…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…