Related papers: First-Order Symmetry-Adapted Perturbation Theory w…
We have studied the effects of the Standard-Model Extension (SME) on hydrogen as a realization of new physics effects that incorporate Lorentz and CPT violation. Specifically, we calculated the SME-induced energy level shifts at order…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
The idea of adaptive perturbation theory is to divide a Hamiltonian into a solvable part and a perturbation part. The solvable part contains the non-interacting sector and the diagonal elements of Fock space from the interacting terms. The…
A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formulated by linearizing the intermediate…
The off-diagonal disorder caused by random spin orientations in the paramagnetic (PM) state of the double exchange (DE) model is described by using the coherent-potential-approximation (CPA), which is combined with the variational…
We study a molecular dimer model that takes higher order interaction term as well as antisymmetric term into account. We mainly focus on the theoretical quantum properties that are of interest. We numerically diagonalize the system and…
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…
New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory…
The one-particle exchange in the double folded model is analyzed. To this aim the Extended Thomas-Fermi approach to the one-body density matrix is used. The nucleon- nucleon force with Yukawa, Gauss and Coulomb-type form factors are…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
In response to the experimental discovery of double perovskite Ru- base material, The magnetic and electronic properties of the double exchange mechanism are studied theoretically. The electron band structure and the spin wave spectrum…
We study the superconducting instabilities of singlet and triplet pairing in a two-dimensional Hubbard model on the basis of the third-order perturbation theory (TOPT). We investigate the effect of the vertex correction that is given by…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
We present a diagrammatic decomposition of the transition pair correlation function for the uniform electron gas. We demonstrate explicitly that ring and ladder diagrams are dual counterparts that capture significant long- and short-ranged…
We discuss the microscopic modeling of exchange interactions between double semiconductor quantum dots used as spin qubits. Starting from a reference full configuration interaction (CI) calculation for the two-particle wave functions, we…
In the present article, we show how to formulate the partially contracted n-electron valence second order perturbation theory (NEVPT2) energies in the atomic and active molecular orbital basis by employing the Laplace transformation of…
We present the first single-reference calculations of the atomic axial tensors (AATs) using wave-function-based methods including dynamic electron correlation effects using second-order M{\o}ller-Plesset perturbation theory (MP2) and…
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…