相关论文: Work functions, ionization potentials, and in-betw…

Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…

In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…

Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…

If one-electron observables of a many-electron system are of interest, a many-electron dynamics can be represented exactly by a one-electron dynamics with effective potentials. The formalism for this reduction is provided by the Exact…

We investigate the ground state energy of an electron coupled to a photon field. First, we regard the self-energy of a free electron, which we describe by the Pauli-Fierz Hamiltonian. We show that, in the case of small values of the…

When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction of the electron addition/removal energies as compared to the…

We follow the evolution of the Ionization Potential (IP) for the paradigmatic quasi-one-dimensional trans-acetylene family of conjugated molecules, from short to long oligomers and to the infinite polymer trans-poly-acetylene (TPA). Our…

Ionic crystals play a central role in functional applications. Mesoscale descriptions of these crystals are based on the continuum polarization density field to represent the effective physics of charge distribution at the scale of the…

In molecular photofragmentation processes by soft X-rays, a number of ionic fragments can be produced, each having a different abundance and correlation with the emitted electron kinetic energy. For investigating these fragmentation…

The process of ionization of a hydrogen atom by a short infrared laser pulse is studied in the regime of very large pulse intensity, in the dipole approximation. Let $A$ denote the integral of the electric field of the pulse over time at…

Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a…

Simulations of the generation of the atomic polarization is necessary for interpreting the second solar spectrum. For this purpose, it is important to rigorously determine the effects of the isotropic collisions with neutral hydrogen on the…

We study the three-dimensional Ising model at the critical point in the fixed-magnetization ensemble, by means of the recently developed geometric cluster Monte Carlo algorithm. We define a magnetic-field-like quantity in terms of…

A previously developed field-theoretic model [R.D. Coalson et al., J. Chem. Phys. 102, 4584 (1995)] that treats core collisions and Coulomb interactions on the same footing is investigated in order to understand ion size effects on the…

Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent…

Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…

The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is…

We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…

Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model…

We demonstrate that the finiteness of the limiting values of the lower energy levels of a hydrogen atom under an unrestricted growth of the magnetic field, into which this atom is embedded, is achieved already when the vacuum polarization…