相关论文: Active Space Pair 2-Electron Reduced Density Matri…

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 present the first application of the extended Fast Action Minimization method (eFAM) to a real dataset, the SDSS-DR12 Combined Sample, to reconstruct galaxies orbits back-in-time, their two-point correlation function (2PCF) in…

For a two-dimensional system of coupled oscillators, the spectra of reduced density matrices can be obtained analytically. This provides an example where the features of these quantities, which are of central importance in numerical studies…

A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…

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…

A recent modification of the Perdew-Zunger self-interaction-correction (SIC) to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provided a framework for explicitly restoring unitary invariance to the expression for the…

An exchange-correction to the Fixed Diagonal Matrices (FDM) method is introduced to improve accuracy when employing a single reference wavefunction. Also, the performance of the Becke-Roussel exchange-hole for approximating the pair density…

A hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-field computational cost. This approach…

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help understand condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for…

Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…

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…

Based on a parametric point-wise decomposition, a kind of isospectral deformation, of the exact one-particle probability density of an externally confined, analytically solvable interacting two-particle model system we introduce the…

We study correlation functions of scalar operators on the boundary of the $AdS_3$ space deformed by moving massive particles in the context of the AdS/CFT duality. To calculate two-point correlation functions we use the geodesic…

With the relativistic Coulomb wave function boundary condition, the energies, widths and wave functions of the single proton resonant orbitals for $^{17}$Ne are studied by the analytical continuation of the coupling constant (ACCC) approach…

Using the Density Matrix Renormalization Group and two-leg ladders, we investigate an electronic two-orbital Hubbard model including plaquette diagonal hopping amplitudes. Our goal is to search for regimes where charges added to the undoped…

We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for…

Spin-orbit-coupled two-dimensional electron gases (2DEGs) are a textbook example of helical Fermi liquids, i.e. quantum liquids in which spin (or pseudospin) and momentum degrees-of-freedom at the Fermi surface have a well-defined…

Recent experiments on two-dimensional (2D) electron systems have found a sharp increase in the effective mass of electrons with decreasing electron density. In an effort to understand this behavior we employ the many-body theory to…

A reciprocal space formulation of the Cluster Variation is used in order to extract effective pair interactions in alloys from experimental short-range order diffuse intensities. The method is applied to the analysis of the short range…

We present exact results for the dynamical structure function, i.e.~the density-density correlations for the 1/r^2 system of interacting particles at three special values of the coupling constant. The results are interpreted in terms of…