相关论文: Conjugate-Gradient Optimization Method for Orbital…

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…

We try to improve the Thomas-Fermi model for the total energy and electron density of atoms and molecules by directly modifying the Euler equation for the electron density, which we argue is less affected by nonlocal corrections. Here we…

We derive and analyse the equation of motion for the spin degrees of freedom within time-dependent spin-density-functional theory (TD-SDFT). Results are (i) a prescription for obtaining many-body corrections to the single-particle spin…

This paper analyses the classical mixed finite element method (FEM) and a pressure-robust variant with divergence-free reconstruction operators for the coupled Stokes-Darcy problem. Its main contribution is to provide viscosity-explicit a…

An accurate non-gradient-expansion based correction to Thomas--Fermi is developed using solvable model. The used model is a system of $N$ non-interacting electrons moving independently in the Coulomb field of the nuclear charge. The…

Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…

We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…

We provide {\it a priori} error estimates for the spectral and pseudospectral Fourier (also called planewave) discretizations of the periodic Thomas-Fermi-von Weizs\"acker (TFW) model and of the Kohn-Sham model, within the local density…

The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called…

In a recent paper we have suggested that the finite temperature density matrix can be computed efficiently by a combination of polynomial expansion and iterative inversion techniques. We present here significant improvements over this…

Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…

In this communication, we represent a self-consistent systematic optimization procedure for the development of optimally tuned (OT) range-separated hybrid (RSH) functionals from \emph{first principles}. This is an offshoot of our recent…

We present a variational formulation of Time-Dependent Density Functional Theory similar to the constrained-search variational formulation of ground-state density-function theory. The formulation is applied to justify the time-dependent…

The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…

Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…

We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…

We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…

Non-Gaussian tails dominate collision probability estimates in conjunction assessment, yet capturing them without Monte Carlo sampling is challenging, especially when process noise is included. We present a closed-form, grid-free solution…

A new formalism, called "tensor optimized Fermi sphere (TOFS) method", is developed to treat the nuclear matter using a bare interaction among nucleons. In this method, the correlated nuclear matter wave function is taken to be a power…

A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…