Related papers: Multi-component symmetry-projected approach for mo…
We apply a variational method devised for the nuclear many--body problem to the 1-dimensional Hubbard--model with nearest neighbor hopping and periodic boundary conditions. The test wave function consist for each state out of a single…
We present a multi-reference configuration mixing scheme for describing ground and excited states, with well defined spin and space group symmetry quantum numbers, of the one-dimensional Hubbard model with nearest-neighbor hopping and…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
The Hartree-Fock states of the many-electron atomic system can be unstable with respect to a static or dynamic shift of the electron shells. An appropriate non-rigid shell model for atomic clusters is developed. It permits to formulate a…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
A multi-reference configuration mixing scheme is used to describe the ground state, characterized by well defined spin and space group symmetry quantum numbers as well as doping fractions $N_{e}/N_{sites}$, of one dimensional Hubbard…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
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…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
Complex conjugation symmetry breaking and restoration generate two non-orthogonal configurations at the Hartree-Fock level that can capture static correlation naturally. In conjunction with broken spin-symmetry coupled cluster theory, the…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
Interacting electrons in a semiconductor quantum dot at strong magnetic fields exhibit a rich set of states, including correlated quantum fluids and crystallites of various symmetries. We develop in this paper a perturbative scheme based on…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
A symmetry-based approach for describing shape-coexistence, is presented in the framework of the interacting boson model of nuclei. It involves a construction of a number-conserving Hamiltonian which preserves the dynamical symmetry of…