相关论文: Electronic stress tensor of the hydrogen molecular…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
According to time-dependent density functional theory, the exact exchange-correlation kernel f$_{xc}$(n, q, $\omega$) determines not only the ground-state energy but also the excited-state energies/lifetimes and time-dependent linear…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with symmetrical Hydrogen bonds. In our approach, the masses of the Hydrogen nuclei are scaled…
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…
The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished by treating homogeneous strain within the framework of density-functional perturbation theory. By formulating the energy functional in reduced…
By running the prospective high-energy e^+ e^- collider TESLA in the GigaZ mode on the Z resonance, experiments can be performed on the basis of more than 10^9 Z events. They will allow the measurement of the effective electroweak mixing…
The finite basis set method is commonly used to calculate atomic spectra, including QED contributions such as bound-electron self-energy. Still, it remains problematic and underexplored for vacuum-polarization calculations. We fill this gap…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
The four-site Hubbard model is considered from the exact diagonalisation and variational method points of view. It is shown that the exact ground-state can be recovered by a symmetry projected Slater determinant, irrespective of the…
Electron hydrodynamics arises when momentum-relaxing scattering processes are slow compared to momentum-conserving ones. While the microscopic details necessary to satisfy this condition are material-specific, experimentally accessible…
It is shown that if a generalized definition of gauge invariance is used, gauge invariant effective stress-energy tensors for gravitational waves and other gravitational perturbations can be defined in a much larger variety of circumstances…
We describe a method for calculating the exchange and correlation (XC) contributions to the total energy, effective potential, and stress tensor in the generalized gradient approximation. We avoid using the analytical expressions for the…
An improved effective vector-boson approximation is applied to hadron-hadron collisions. I include an approximative treatment and compare with a complete perturbative calculation for the specific example of $ZZ$ production. The results are…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
We investigate the modeling of weak boson number densities for leptons and hadrons in practical calculations in the Standard Model. Working in the framework of the Effective $W$ Approximation (EWA) and in $R_\xi$ and axial gauges, we derive…
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007)).…