相关论文: Determination of the exchange interaction energy f…
Interpretation of solar polarization spectra accounting for partial or complete frequency redistribution requires data on various collisional processes. Data for depolarization and polarization transfer are needed but often missing, while…
The expectation value of the Hamiltonian using a model wave function is widely used to estimate the eigenvalues of electronic Hamiltonians. We explore here a modified formula for models based on long-range interaction. It scales differently…
Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
The multipole expansion of the polarization interaction between a charged particle and an electrically charged particle has long been known to be asymptotic in nature, i.e. the multiple expansion diverges at any finite distance from the…
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…
We re-evaluate the matrix element for the proton-proton reaction which is important for stellar-evolution calculations and for the solar-neutrino problem. We self-consistently determine the effect of vacuum polarization on the matrix…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
An extrapolation method in shell model calculations with deformed basis is presented, which uses a scaling property of energy and energy variance for a series of systematically approximated wave functions to the true one. Such approximated…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
General formulas for calculating the several leading long-range interactions among three identical atoms where two atoms are in identical $S$ states and the other atom is in a $P$ state are obtained using perturbation theory for the…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
A complete and consistent inversion technique is proposed to derive an accurate interaction potential from an effective-range function for a given partial wave in the neutral case. First, the effective-range function is Taylor or Pad\'e…
The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction implemented rigorously within…
We introduce a class of variational wavefunctions that capture the long-range interaction between neutral systems (atoms and molecules) without changing the diagonal of the density matrix of each monomer. The corresponding energy…
In this work, a second order smoothed particle hydrodynamics is derived for the study of relativistic heavy ion collisions. The hydrodynamical equation of motion is formulated in terms of the variational principle. In order to describe the…
We examine the two-photon exchange corrections to elastic electron-proton scattering within a dispersive approach, including contributions from both Nucleon and Delta intermediate states. The dispersive analysis avoids off-shell…
If the Electroweak Symmetry Breaking Sector turns out to be strongly interacting, the actively investigated effective theory for longitudinal gauge bosons plus Higgs can be efficiently extended to cover the regime of saturation of unitarity…
The general formula for the interaction potential between two point electric charges which contains the lowest order corrections to the vacuum polarization is derived and investigated. Analytical derivation of this formula is based on the…