相关论文: Exchange splitting of the interaction energy and t…
Electron-impact vi->vf vibrational excitations cross sections, involving rovibrationally excited N_{2}(v_{i}, J) and NO(v_{i}, J) molecules (fixed J), are calculated for collisions occurring through the nitrogen resonant electronic state…
In this work we describe a model for the exchange interaction of electrons, as it follows from the Pauli exclusion principle. Starting from Hartree-Fock theory and making use of the free electron-gas model we propose a simple scheme to…
We consider 2 neutrons and 2 protons in the g_{9/2} shell.Wave functions and energy levels are obtained for various interactions. The wave functions for states with total angular momentum I greater or equal to 10 are not affected by what…
Models play an important role in our understanding of the global structure of the solar wind and its interaction with the interstellar medium. A critical ingredient in many types of models are the charge-exchange collisions between ions and…
We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of…
J integral based criterion is widely used in elastic-plastic fracture mechanics. However, it is not rigorously applicable when plastic unloading appears during crack propagation. One difficulty is that the energy density with plastic…
We have previously introduced a hybrid strong/weak coupling model for jet quenching in heavy ion collisions that describes the production and fragmentation of jets at weak coupling, using PYTHIA, and describes the rate at which each parton…
The exchange energy, i.e. the splitting $\Delta E$ between gerade and ungerade states in the hydrogen molecule has proven very difficult in numerical calculation at large internuclear distances $R$, while known results are sparse and highly…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
A variational model for the infra-red spectrum of VO is presented which aims to accurately predict the hyperfine structure within the VO $\mathrm{X}\,^4\Sigma^-$ electronic ground state. To give the correct electron spin splitting of the…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…
Variations in the spatial intensity distribution of light caused by coherent interaction with two-level atoms are determined by semi-classically calculating a term for interference between incident light and spherical radiation from the…
Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and relevant to the formation of stellar atmospheres, recombination in H-II clouds, primordial…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
By using the recently generalized version of Newton Shell Theorem [3] analytical equations are derived to calculate the electric interaction energy between two charged spheres, a small one is located within a larger one, and each sphere is…
We report a study of the anisotropic exchange interactions in bulk CrO_2 calculated from first principles within density functional theory. We determine the exchange coupling energies, using both the experimental lattice parameters and…
We calculate, via spin density functional theory (SDFT) and exact diagonalization, the eigenstates for electrons in a variety of external potentials, including double and triple dots. The SDFT calculations employ realistic wafer profiles…
Potential Energy Surface for the ($\mathrm{\bar{p}} - \mathrm{He}^{2+} - \mathrm{He}$) system is calculated in the framework of the restricted (singlet spin state) Hartree-Fock method with subsequent account of the electronic correlations…