Related papers: Hartree-Fock based diagonalization: an efficient m…
A quasi-one-dimensional quantum dot containing two interacting electrons is analyzed in search of signatures of chaos. The two-electron energy spectrum is obtained by diagonalization of the Hamiltonian including the exact Coulomb…
We present a highly flexible computational scheme for studying correlated electrons confined by an arbitrary external potential in two-dimensional semiconductor quantum dots. The method starts by a Lagrange mesh calculation for the…
The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…
We investigate the performance of various methods of symplectic integration, which are based on two part splitting of the integration operator, for the numerical integration of multidimensional Hamiltonian systems. We implement these…
We theoretically investigate the effects of Coulomb interaction, at the level of unscreened Hartree-Fock approximation, on third harmonic generation of undoped graphene in an equation of motion framework. The unperturbed electronic states…
Time-dependent Hartree-Fock theory is used to describe density oscillations of symmetry-unrestricted two-dimensional nanostructures. In the small amplitude limit the results reproduce those obtained within a perturbative approach such as…
Despite considerable work on the energy-level and wavefunction statistics of disordered quantum systems, numerical studies of those statistics relevant for electron-electron interactions in mesoscopic systems have been lacking. We plug this…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
We investigate the influence of interactions and geometry on ground states of clean chaotic quantum dots using the self-consistent Hartree-Fock method. We find two distinct regimes of interaction strength: While capacitive energy…
Correlated materials are extremely sensitive to external stimuli, such as temperature or pressure. Describing the electronic properties of such systems often requires applying many-body techniques to effective low energy problems in the…
We study the energy of quasi-particles in graphene within the Hartree-Fock approximation. The quasi-particles are confined via an inhomogeneous magnetic field and interact via the Coulomb potential. We show that the associated functional…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bases and similarity transformations is important for progress…
We provide a prescription for constructing Hamiltonians representing the low energy physics of correlated electron materials with dynamically screened Coulomb interactions. The key feature is a renormalization of the hopping and…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
We study the relaxation of a non-equilibrium carrier distribution under the influence of the electron-electron interaction in the presence of disorder. Based on the Anderson model, our Hamiltonian is composed from a single particle part…
Machine-learning electronic Hamiltonians achieve orders-of-magnitude speedups over density-functional theory, yet current models omit long-range Coulomb interactions that govern physics in polar crystals and heterostructures. We derive…
The physics of non-local exchange interactions in graphene sheets is studied within a $\pi$-orbital tight-binding model using a Hartree-Fock approximation and Coulomb interactions modified at short distances by lattice effects and at large…
This is extended version of a previously submitted paper, in which special solutions of the Hartree-Fock (HF) problem for Coulomb interacting electrons, being described by a simple model of the Cu-O planes in La2CuO4, are presented. One of…
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…