Related papers: Modifying the HF procedure to include screening ef…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
For Hamiltonian systems, simulation algorithms that exactly conserve numerical energy or pseudo-energy have seen extensive investigation. Most available methods either require the iterative solution of nonlinear algebraic equations at each…
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. {\bf 136}, 224109 (2012)]. As illustrated, a convenient…
Dynamical screening is a key property of charged many-particle systems. Its theoretical description is based on the $GW$ approximation that is extensively applied for ground-state and equilibrium situations but also for systems driven out…
Symmetry energy coefficients of explicitly isospin asymmetric nuclear matter at variable densities (from .5$\rho_0$ up to 2 $\rho_0$) are studied as generalized screening functions. An extended stability condition for asymmetric nuclear…
In this work, we apply the parametric Nikiforov-Uvarov method to obtain eigen solutions and total normalized wave function of Schr\"odinger equation express in terms of Jacobi polynomial using Coulomb plus Screened Exponential Hyperbolic…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
The correlation energies of the helium isoelectronic sequence and of Hooke's atom isoelectronic sequence have been evaluated using an assortment of local, gradient and meta-gradient density functionals. The results are compared with the…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
A combined nonequilibrium Green functions-Ehrenfest dynamics approach is developed that allows for a time-dependent study of the energy loss of a charged particle penetrating a strongly correlated system at zero and finite temperature.…
A finite difference numerical scheme is proposed and analyzed for the Cahn-Hilliard-Stokes system with Flory-Huggins energy functional. A convex splitting is applied to the chemical potential, which in turns leads to the implicit treatment…
The variational argument is presented to establish the attainability of homogeneity of degree one in the number of particles for any functional $F[n, f]$ that depends on both the state variable $f$ and the particle count $n$. Euler's…
We introduce and test a new and highly efficient method for treating the thermal and radiative effects influencing the energy equation in SPH simulations of star formation. The method uses the density, temperature and gravitational…
Dynamical screening of the Coulomb interactions in correlated electron systems results in a low-energy effective problem with a dynamical Hubbard interaction U(omega). We propose a Green's function ansatz for the Anderson impurity problem…
The fully self-consistent GW approximation is an established method for electronic structure calculations. Its most serious deficiency is known to be an incorrect prediction of the dielectric response. In this work we examine the GW…
We calculate the long-wavelength static screening properties of both neutral and doped graphene in the framework of density-functional theory. We use a plane-wave approach with periodic images in the third dimension and truncate the Coulomb…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
The differential and partially integrated cross sections are considered for bremsstrahlung from high-energy electrons in atomic field with the exact account of this field. The consideration exploits the quasiclassical electron Green's…
A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by…