Becke's B05 method of describing nondynamic electron correlation in Density Functional Theory is implemented self-consistently with computational efficiency. Important modifications of the method are proposed in order to make the self-consistency feasible. Resolution-of-identity technique is used to reduce dramatically the cost of the required exact-exchange energy density. The method is briefl...

Results of detailed calculations for SrTiOs (100) surface relaxation and the electronic structure for the two different terminations (SrO and TiO2) are discussed. These are based on ab initio Hartree-Fock (HF) method with electron correlation corrections and Density Functional Theory (DFT) with different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Resul...

Straw biochar prepared by three methods (i.e., pyrochar, HNO3-modified and hydrochar) was added to the anaerobic digestion system with acetic acid ethanol as substrates explore effects of on methane production, substrate degradation, microbial community structure. The biogas yields biochar-supplemented groups all increased, maximum yield found in hydrochar group, which 45.4% higher than control...

An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin polarization, is derived via thermodynamic analysis of recent restricted path integral Monte Carlo (RPIMC) data. This parametrization constitutes the local spin density approximation (LSDA) for the exchange-correlation functional in density fu...

We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state many-body wavefunction for different values of the Coulomb coupling constant. We use the method to study an electron gas in the presence of a cosine-wave potenti...

We present the results of a variational Monte Carlo calculation of the exchange-correlation energy for a spin-polarized two-dimensional electron gas in a perpendicular magnetic field. These energies are a necessary input to the recently developed current-density functional theory. Landau-level mixing is included in a variational manner, which gives the energy at finite density at finite field, ...

We have investigated the electron pair emission from a Cu(111) surface excited with a primary electron beam. We use the diffraction of electron pairs to identify the contribution of the Shockley surface state to the intensity. Exploring energy and momentum conservation laws makes it possible to select this state and to investigate the electron-electron interaction within this two-dimensional el...