相关论文: Reaching Full Correlation through Nonorthogonal Co…
Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameters-free and satisfying different…
It is known that for multi-level time-dependent quantum systems one can construct superadiabatic representations in which the coupling between separated levels is exponentially small in the adiabatic limit. For a family of two-state systems…
The atomic properties of heavy, moderately-charged ions are important for a wide variety of applications, including precision tests of fundamental physics and for the study and development of atomic and nuclear clocks. In these systems it…
The mass-correction functions in the second-order non-adiabatic Hamiltonian are computed for the $^4$He$^+_2$ molecular ion using the variational method, floating explicitly correlated Gaussian functions, and a general…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate…
We propose a physical witness for dynamically detecting topological phase transitions (TPTs) via an experimentally observable out-of-time-order correlation (OTOC). The distinguishable OTOC dynamics appears in the topological trivial and…
Based on the super-fermion representation of quantum kinetic equations we develop nonequilibrium, post-Hartree-Fock many-body perturbation theory for the current through a region of interacting electrons. We apply the theory to out of…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…
We analyse a modified Dirac equation based on a noncommutative structure in phase space. The noncommutative structure induces generalised momenta and contributions to the energy levels of the standard Dirac equation. Using techniques of…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…
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 adaptive perturbation method decomposes a Hamiltonian by the diagonal elements and non-diagonal elements of the Fock state. The diagonal elements of the Fock state are solvable but can contain the information about coupling constants.…
Relativistic third-order MBPT is applied to obtain energies of ions with two valence electrons in the no virtual-pair approximation (NVPA). A total of 302 third-order Goldstone diagrams are organized into 12 one-body and 23 two-body terms.…
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled…
This article presents a full operator analytical method for studying the quadratic nonlinear interactions in quantum optomechanics. The method is based on the application of higher-order operators, using a six-dimensional basis of second…
We present a new approach to treat correlations in nonequilibrium quantum many-particle system. The method is based on ideas of configuration interaction theory of exact nonperturbative ground state electronic structure calculations. We use…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
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…