相关论文: Determination of the exchange interaction energy f…
The exchange splitting $J$ of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula $J_{\textrm{surf}}[\varphi]$, the volume-integral formula of the symmetry-adapted…
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…
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…
We use the multipole technique to derive four equivalent expressions for the bipolar expansion of the inverse distance, valid in all the regions of configuration space. Using the first-order perturbation theory, we calculate the overlap…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
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.…
Symmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (ISAPT) variant provides a similar energy decomposition between…
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…
In this work, we present expressions for the full effective potential corresponding to the one-photon exchange interaction within the framework of an effective Schr\"{o}dinger-like equation, which is derived exactly from the Bethe-Salpeter…
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…
The problem of proton-antiproton motion in the ${\rm H}$--${\rm \bar{H}}$ system is investigated by means of the variational method. We introduce a modified nuclear interaction through mass-scaling of the Born-Oppenheimer potential. This…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
The density-functional based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that--at a small fraction of computational costs--SAPT(DFT) can provide similar accuracies…
We revisit the question of the contributions of two-photon exchange with $\Delta(1232)$ excitation to the electron-proton scattering in a hadronic model. Three improvements over the previous calculations are made, namely, correct vertex…
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…
The contribution of virtual excitations to the energy levels of electronic and muonic hydrogen is investigated combining a model-independent approach for the main part with quark model predictions for the remaining corrections. Precise…
Background: The phase-shift analysis for proton-proton scattering has been studied by various research groups using the realistic potentials to be comprised of various internal interactions based on an exchange of pions and mesons,…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…