Related papers: Charge transfer excitations with range separated f…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
In this paper we consider calculation of two-centre exchange integrals over Slater-type orbitals (STOs). We apply the Neumann expansion of the Coulomb interaction potential and consider calculation of all basic quantities which appear in…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…
We present a method for obtaining outer valence quasiparticle excitation energies from a DFT-based calculation, with accuracy that is comparable to that of many-body perturbation theory within the GW approximation. The approach uses a…
We present the effective range expansions for the 1S_0 and 3S_1 scattering phase shifts, and the relativistic deuteron wave functions that accompany our recent high precision fits (with chi^2/N{data} approx 1) to the 2007 world np data…
We deal with some extensions of the space-fractional diffusion equation, which is satisfied by the density of a stable process (see Mainardi, Luchko, Pagnini (2001)): the first equation considered here is obtained by adding an exponential…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Ryabinkin-Kohut-Staroverov (RKS) theory builds a bridge between wave function theory and density functional theory by using quantities from the former to produce accurate exchange-correlation potentials needed by the latter. In this work,…
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
abridged] A method to rapidly estimate the Fourier power spectrum of a point distribution is presented. This method relies on a Taylor expansion of the trigonometric functions. It yields the Fourier modes from a number of FFTs, which is…
The evaluation of Fock exchange is often the computationally most expensive part of hybrid functional density functional theory calculations in a systematically improvable, complete basis. In this work, we employ a Tucker tensor based…
We present a dispersion relation in conformal field theory which expresses the four point function as an integral over its single discontinuity. Exploiting the analytic properties of the OPE and crossing symmetry of the correlator, we show…
I present numerical study of an elastic scattering by solving second order differential equations of Schroedinger Equation for some types of central potential (eg. square well, Yukawa, and Woods-Saxon) to find the wave function inside the…
Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…
Within the framework of Fermionic Molecular Dynamics a method is developed to better account for long range tensor correlations in nuclei when working with a single Slater determinant. Single-particle states with mixed isospin and broken…
Calculating charge transfer (CT) excitation energies with high accuracy and low computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT), due to its efficiency and accuracy, has achieved great success in…
Several observables for the deeply virtual Compton scattering process have been simulated in the kinematic regime of a proposed Electron-Ion Collider to explore the possible impact of such measurements for the phenomenological access of…
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…