Related papers: Convex Hartree-Fock theory: A simple framework for…
We consider here variational solutions in the Hartree-Fock approximation upon breaking time reversal and axial symmetries. When decomposed on axial harmonic oscillator functions, the corresponding single particle triaxial eigenstates as…
We explore the existence and behaviour of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with $n$ basis functions is rigorously identified as…
The interactions between holes in the Hubbard model, in the low density, intermediate to strong coupling limit, are investigated by systematically improving mean field calculations. The Configuration Interaction basis set is constructed by…
A modified version of the Moller-Plesset approach for obtaining the correlation energy associated to a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using…
The Hartree-Fock equation which is the Euler-Lagrange equation corresponding to the Hartree-Fock energy functional is used in many-electron problems. Since the Hartree-Fock equation is a system of nonlinear eigenvalue problems, the study of…
In order to describe unbalanced ultracold fermionic quantum gases on optical lattices in a harmonic trap, we investigate an attractive ($U<0$) asymmetric ($t_\uparrow\neq t_\downarrow$) Hubbard model with a Zeeman-like magnetic field. In…
We report results for the ground state energies and wave functions obtained by projecting spatially unrestricted Hartree Fock states to eigenstates of the total spin and the angular momentum for harmonic quantum dots with $N\leq 12$…
The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this…
Consider the problem of determining the optimal applied electric field to drive a molecule from an initial state to a desired target state. For even moderately sized molecules, solving this problem directly using the exact equations of…
The method of choice for describing attractive quantum systems is Hartree-Fock-Bogoliubov (HFB) theory. This is a nonlinear model which allows for the description of pairing effects, the main explanation for the superconductivity of certain…
Various auxiliary-particle approaches to treat electron correlations in many-electron models are analyzed. Applications to copper-oxide layered systems are discussed. The ground-state magnetic phase diagrams are considered within the…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
The familiar unrestricted Hartree-Fock variational principle is generalized to include quasi-free states. As we show, these are in one-to-one correspondence with the one-particle density matrices and these, in turn provide a convenient…
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimizations. While many efficient…
In the description of the interaction between electrons beyond the classical Hartree picture, bare exchange often yields a leading contribution. Here we discuss its effect on optical spectra of solids, comparing three different frameworks:…
We review recent results concerning the evolution of fermionic systems. We are interested in the mean field regime, where particles experience many weak collisions. For fermions, the mean field regime is naturally linked with a…
The ground-state phase diagrams of the three-orbital t2g Hubbard model are studied using a Hartree-Fock approximation. First, a complete set of multipolar order parameters for t2g models defined in terms of the effective total angular…
It is well-known from unrestricted Hartree-Fock computations that the 2D Hubbard model does not have homogeneous mean field states in significant regions of parameter space away from half filling. This is incompatible with standard mean…
Density-functional theory with on-site $U$ and inter-site $V$ Hubbard corrections (DFT+$U$+$V$) is a powerful and accurate method for predicting various properties of transition-metal compounds. However, its accuracy depends critically on…