相关论文: First-Order Symmetry-Adapted Perturbation Theory w…
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 present a formulation of the multiconfigurational (MC) wave function symmetry-adapted perturbation theory (SAPT). The method is applicable to noncovalent interactions between monomers which require a multiconfigurational description, in…
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…
We propose an algorithm, that scales with the fifth power of the system size, for computing the second-order dispersion energy for monomers described with multiconfigurational wave functions. This scaling can be achieved when the number of…
Symmetry Adapted Perturbation Theory (SAPT) has become an important tool when predicting and analyzing intermolecular interactions. Unfortunately, DFT-SAPT, which uses Density Functional Theory (DFT) for the underlying monomers, has some…
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…
Considering disordered electron systems we suggest a scheme that allows us to include an electron-electron interaction into a supermatrix sigma-model. The method is based on replacing the initial model of interacting electons by a fully…
The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy…
We study the spin-wave dispersion of localized spins in a disordered double-exchange model using the perturbation theory with respect to the strength of the disorder potential. We calculate the dispersion upto the next-leading order, and…
A substantial energy gap of charge excitations induced by strong correlations is the characteristic feature of Mott insulators. We study how the Mott gap is affected by long-range antiferromagnetic order. Our key finding is that the Mott…
The exchange effect and the magneto-plasmon mode dispersion are studied theoretically for an anisotropic two-dimensional electronic system in the presence of an uniform perpendicular magnetic field. Employing an effective low-energy model…
The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…
The magnetic excitations of the double exchange (DE) model are usually discussed in terms of an equivalent ferromagnetic Heisenberg model. We argue that this equivalence is valid only at a quasi--classical level -- both quantum and thermal…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We describe a formulation of multi-reference perturbation theory that obtains a rigorous upper bound to the second order energy by minimizing the Hylleraas functional in the space of matrix product states (MPS). The first order…
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…
A well-known connection between the magnetic susceptibility and the effective exchange parameter is analyzed. It is shown that all current computational schemes use a long-wave approximation which is suitable only for localized moments…
We develop a multi-reference perturbation theory for electronic structure calculations based on symmetries of the Hamiltonian. The reference Hamiltonian in the symmetry-based perturbation theory (SBPT) is chosen such that it possesses more…
We extend our approach based on the second order perturbation theory in the Coulomb interaction recently developed for quantum dots coupled to superconducting leads to the superconducting double quantum dot setups. Using our perturbative…
The magnetic excitations of the double exchange (DE) model are usually discussed in terms of an equivalent ferromagnetic Heisenberg model. However this equivalence is valid only at a quasi--classical level - we show that both quantum and…