相关论文: An efficient method for strongly correlated electr…

The unique property of Coulomb interaction in strict one-dimensional (1D) system is revealed that the Coulomb repulsion energy of paired electrons is divergent. As consequences, electrons in 1D system can not doubly occupy the same spatial…

We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…

In this paper, we illustrate how polarized neutron scattering can be used to isolate the spin-spin correlations of modes forming flat bands in a frustrated magnetic system hosting a classical spin liquid phase. In particular, we explain why…

The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a persistent challenge for quantum chemistry. In order to…

The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…

The three band p-d model of strongly correlated electrons interacting with optical phonon via diagonal and off-diagonal electron-phonon interaction is considered within cluster perturbation theory. At first step the exact diagonalization of…

We study various temporal correlation functions of a tagged particle in one-dimensional systems of interacting point particles evolving with Hamiltonian dynamics. Initial conditions of the particles are chosen from the canonical thermal…

The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…

The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture…

We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…

The explicit density (rho) dependence in the coupling coefficients of the non-relativistic nuclear energy-density functional (EDF) encodes effects of three-nucleon forces and dynamical correlations. The necessity for a coupling coefficient…

By utilizing the twisted boundary conditions in the exact diagonalization method, we investigate the single-particle spectral function of the extended Peierls-Hubbard model at both half-filling and quarter filling. In one-dimensional (1D)…

Electrons in one-dimension display the unusual property of separating their spin and charge into two independent entities: The first, which derive from uncharged spin-1/2 electrons, can travel at different velocities when compared with the…

The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges…

A system of electrons in a local or nonlocal external potential can be studied with 1-matrix functional theory (1MFT), which is similar to density functional theory (DFT) but takes the one-particle reduced density matrix (1-matrix) instead…

We study extremal correlation functions of chiral primary operators in the large-N SU(N) ${\cal N} = 2$ superconformal QCD theory and present new results based on supersymmetric localization. We discuss extensively the basis-independent…

Strongly interacting one-dimensional (1D) Bose-Fermi mixtures form a tunable XXZ spin chain. Within the spin-chain model developed here, all properties of these systems can be calculated from states representing the ordering of the bosons…

Charge ordering is often found in the phase diagram of unconventional superconductors in close proximity to the superconducting state. This has led to the suggestion that fluctuations of charge order can mediate superconducting pairing.…

We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…

We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function…