相关论文: Exchange splitting of the interaction energy and t…
The conventional surface integral formula $J_{\rm surf}[\Phi]$ and an alternative volume integral formula $J_{\rm var}[\Phi]$ are used to compute the asymptotic exchange splitting of the interaction energy of the hydrogen atom and a proton…
The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume…
The exchange splitting energy $J$ of the lowest \emph{gerade} and \emph{ungerade} states of the H$_2^+$ molecular ion was calculated using a volume integral expression of symmetry-adapted perturbation theory and standard basis set…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
The $J/\psi$ dissociation by $\pi$ and $\rho$ mesons is examined in meson exchange model and compared to the quark interchange model. We found that the main difference between the predictions of the two models could be resolved by the form…
We present a method for calculation of the second-order exchange-dispersion energy in the framework of the symmetry-adapted perturbation theory (SAPT) for weakly interacting monomers described with multiconfigurational wave functions. The…
Analytical expressions for the exchange interaction between $J$-multiplets of interacting metallic centers are derived on the basis of a complete electronic model. A common belief that this interaction can be approximated by an isotropic…
We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The…
A many-body wave function is approximated by a product of two functions: the wave function $\phi$ depending on the particle coordinates and the function $\chi$ depending only on the value of interparticle interaction potential. For the…
We extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two electron pairs are exchanged between interacting monomers.…
Based on the relationship that the interaction energy between any two subsystems is equal to their internal energy multiplied by the interaction coefficient, we have derived a series correlated expressions of statistical physical…
In this work, the exchange energy J for a system of two laterally-coupled quantum dots, each one with an electron, is calculated analytically and in a detailed form, considering them as hydrogen-like atoms, under the Heitler-London…
We determine the spin exchange coupling J between two electrons located in two vertically tunnel-coupled quantum dots, and its variation when magnetic (B) and electric (E) fields (both in-plane and perpendicular) are applied. We predict a…
The calculation of the hindered roton-phonon energy levels of a hydrogen molecule in a confining potential with different symmetries is systematized for the case when the rotational angular momentum $J$ is a good quantum number. One goal of…
The exchange interaction is a foundational building block for the operation of spin-based quantum processors. Extracting the exchange interaction coefficient $J(\mathbf{V})$, as a function of gate electrode voltages, is important for…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
We consider the effect of spin-orbit coupling on the energy levels of a single-channel Josephson junction below the superconducting gap. We investigate quantitatively the level splitting arising from the combined effect of spin-orbit…
Proton-${}^3$H elastic scattering and charge-exchange reaction ${}^3$H$(p,n){}^3$He in the energy regime above four-nucleon breakup threshold are described in the momentum-space transition operator framework. Fully converged results are…
By using the recently generalized version of Newton Shell Theorem analytical equations are derived to calculate the electric interaction energy between two separated charged spheres surrounded outside and inside by electrolyte. This…
We study the energy distribution in the extended resonant level model at equilibrium. Previous investigations [Phys. Rev. B {\bf 89}, 161306 (2014), Phys. Rev. B {\bf 93}, 115318 (2016)] have found, for a resonant electronic level…