相关论文: Self-interaction correction in multiple scattering…

It is demonstrated that the commonly applied self interaction correction (SIC) used in density functional theory does not remove all self interaction. We present as an alternative a novel method which, by construction, is totally free from…

We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…

We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…

We find that for simple metal clusters a single-electron description of the ground state employing self-interaction correction (SIC) in the framework of local-density approximation strongly contaminates the high energy photoionization cross…

Semi-local density functionals for the exchange-correlation energy of a many-electron system cannot be exact for all one-electron densities. In 1981, Perdew and Zunger (PZ) subtracted the fully-nonlocal self-interaction error…

We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin…

A first-principles theory of resonant magnetic scattering of x rays is presented. The scattering amplitudes are calculated using a standard time-dependent perturbation theory to second order in the electron-photon interaction vertex. In…

Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from…

Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew-Zunger…

In all applications of Density Functional Theory there is always a degree of one-electron self-interaction error (SIE). Here, we propose a simple self-interaction correction by applying an effective core potential (ECP) that replaces no…

We introduce a charge coupled device (CCD) camera based detection scheme in dynamic light scattering that provides information on the single-scattered auto-correlation function even for fairly turbid samples. It is based on the single…

We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for…

Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed, orbital-by-orbital analysis of these corrections for…

We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively.…

We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of…

The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional.…

Within the framework of the local electron density functional theory, an ab-initio method is proposed that takes into account the self-interaction energy correction (SIC) for the crystal potential. The principle of dividing the unit cell…

We propose a simplification of the full "2 sets" Time dependent Self Interaction Correction (TD-SIC) method, applying the Optimized Effective Potential (OEP) method. The new resulting scheme is called time-dependent "Generalized SIC-OEP". A…

To the single folding potentials (SFPs) for the nucleon-nucleus ($N$-$A$) elastic scatterings, local approximations (LAs) have customarily been applied. The LA discussed by Brieva and Rook has been well-known, which only needs the density…

We apply variational principles from statistical physics and the Landau theory of phase transitions to multicomponent alloys using the multiple-scattering theory of Korringa-Kohn-Rostoker (KKR) and the coherent potential approximation…