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The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
In recent years inelastic spin-flip spectroscopy using a lowtemperature scanning tunneling microscope has been a very successful tool for studying not only individual spins but also complex coupled systems. When these systems interact with…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…
We have proposed several 1D and 2D electronic models with the exact ground state. The ground state wave function of these models is represented in terms of "singlet bond" functions consisting of homopolar and ionic configurations. The…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
Using the Constrained Path Monte Carlo (CPMC) method, we simulated the two-dimensional, three-band Hubbard model to study pairing, charge, and spin correlations as a function of electron and hole doping and the Coulomb repulsion $V_{pd}$…
The spin and density correlation functions of the two-dimensional Hubbard model at low electronic density $<n>$ are calculated in the ground state by using the power method, and at finite temperatures by using the quantum Monte Carlo…
Strong electron correlations lie at the origin of transformative phenomena such as colossal magneto-resistance and high-temperature superconductivity. Already near room temperature, doped copper oxide materials display remarkable features…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
We present recent theoretical results on superconductivity in correlated-electron systems, especially in the two-dimensional Hubbard model and the three-band d-p model. The mechanism of superconductivity in high-temperature superconductors…
For a one-dimensional model in which the two-body interactions are long-range and strong, the system almost crystallizes. The harmonic modes of such a lattice can be used to compute the ground state wave function and the dynamical…
The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…
Theoretical ideas and experimental results concerning high temperature superconductors are reviewed. Special emphasis is given to calculations carried out with the help of computers applied to models of strongly correlated electrons…
We study the correlation function and concurrence for the eigenstates with zero spin of engineered Heisenberg models to explore the entanglement property. It is shown that the total nearest neighbor (NN) correlation function of zero-spin…
We consider the two-band Hubbard model, where electrons from different bands interact through an on-site one- and two-particle hybridization. The proposed Hamiltonian makes it possible to construct an effective theory and answer the…
We investigate the second quantization form of the entanglement Hamiltonian (EH) of various subregions for the ground-state of several interacting lattice fermions and spin models. The relation between the EH and the model Hamiltonian…