相关论文: Charge transfer excitations with range separated f…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
A model with a singular forward scattering amplitude for particles with opposite spins in d spatial dimensions is proposed and solved by using the bosonization transformation. This interacting potential leads to the spin-charge separation.…
Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the…
Most widely used density functional approximations suffer from self-interaction (SI) error, which can be corrected using the Perdew-Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Bertaut's equivalent electric density idea (E. F. Bertaut, Journal de Physique {\bf 39}, 1331 (1978)) is applied to the case of two dimensional periodic continuous charge density distributions. The following derivation differs from what was…
New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
Background: The transverse densities $\rho_{1, 2}(b)$ describe the distributions of electric charge and magnetic moment at fixed light-front time and connect the nucleon's elastic form factors with its partonic structure. The dispersive…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
Photoabsorption in the low-energy region for C$_{60}$ and PTCDA molecular complexes is studied within linear response TDDFT. For the PBE, B3LYP and HSE exchange-correlation (xc) functionals the dependence of the accuracy of the exciton…
In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…
We present a numerical method for solving the Poisson equation on a nested grid. The nested grid consists of uniform grids having different grid spacing and is designed to cover the space closer to the center with a finer grid. Thus our…
We combine the Dyson-Schwinger/Bethe-Salpeter equations framework with modern numerical reconstruction methods to derive the three-dimensional and transverse two-dimensional charge distribution of an array of ground-state pseudoscalar and…
Conformal field theory (CFT) dispersion relations reconstruct correlators in terms of their double discontinuity. When applied to the crossing equation, such dispersive transforms lead to sum rules that suppress the double-twist sector of…
The solution of the Poisson equation is a ubiquitous problem in computational astrophysics. Most notably, the treatment of self-gravitating flows involves the Poisson equation for the gravitational field. In hydrodynamics codes using…
Interpolating scaling functions give a faithful representation of a localized charge distribution by its values on a grid. For such charge distributions, using a Fast Fourier method, we obtain highly accurate electrostatic potentials for…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
We investigate the principles of quantum field theory using a stiff de Sitter space. We demonstrate that a non-unitary Lagrangian on a Euclidean AdS geometry can produce the perturbative expansion of late-time correlation functions to all…