Related papers: The reduced Hartree-Fock model for short-range qua…
We develop a rigorous framework for modelling the geometry equilibration of crystalline defects. We formulate the equilibration of crystal defects as a variational problems on a discrete energy space and establish qualitatively sharp…
Finding the ground state energy of electrons subject to an external electric field is a fundamental problem in computational chemistry. We prove that this electronic-structure problem, when restricted to a fixed single-particle basis and…
Despite significant work on resource estimation for quantum simulation of electronic systems, the challenge of preparing states with sufficient ground state support has so far been largely neglected. In this work we investigate this issue…
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…
The lack of reliable atomic data can be a severe limitation in astrophysical modelling, in particular of events such as kilonovae that require information on all neutron-capture elements across a wide range of ionization stages. Notably,…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
We study quantum chains whose Hamiltonians are perturbations by interactions of short range of a Hamiltonian that does not couple the degrees of freedom located at different sites of the chain and has a strictly positive energy gap above…
The aim of this work is to extend the deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc) based on the point-coupling density functionals to odd-$A$ and odd-odd nuclei and examine its applicability by taking odd-$A$ Nd…
Perturbation theory is used systematically to investigate the symmetries of the Dirac Hamiltonian and their breaking in atomic nuclei. Using the perturbation corrections to the single-particle energies and wave functions, the link between…
Projected Hartree-Fock theory (PHF) has a long history in quantum chemistry. PHF is here understood as the variational determination of an N-electron broken symmetry Slater determinant that minimizes the energy of a projected state with the…
We present a theoretical study of classical Wigner crystals in two- and three-dimensional isotropic parabolic traps aiming at understanding and quantifying the configurational uncertainty due to the presence of multiple stable…
Self-consistent perturbation expansion up to the second order in the interaction strength is used to study a single-level quantum dot with local Coulomb repulsion attached asymmetrically to two generally different superconducting leads. At…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
The Stark effect in hydrogen and the cubic anharmonic oscillator furnish examples of quantum systems where the perturbation results in a certain ionization probability by tunneling processes. Accordingly, the perturbed ground-state energy…
The quantum hadrodynamics are studied by using non-perturbative renormalization group equations. Approximate discrete gamma_5-symmetry is studied. It is shown that the contributions of one-loop diagrams are important for effective…
Two different approximation schemes for the self-consistent solution of the relativistic Brueckner-Hartree-Fock equation for finite nuclei are discussed using realistic One-Boson-Exchange potentials. In a first scheme, the effects of…
We investigate a gas of superfluid fermionic atoms trapped in two hyperfine states by a spherical harmonic potential. We propose a new regularization method to remove the ultraviolet divergence in the Hartree-Fock-Bogoliubov equations…
Superdeformed configurations in 32S, and in neighboring nuclei 33S, 31S, 33Cl, and 31P, are determined within the Hartree-Fock approach with the Skyrme interaction. Energies, angular momenta, quadrupole moments, particle-emission Q-values,…
In this article, we consider the extended Kohn-Sham model for atoms subjected to cylindrically-symmetric external potentials. The variational approximation of the model and the construction of appropriate discretization spaces are detailed…
The Hartree-Fock-Bogoliubov equation for the ground states of even-even atomic nuclei is solved using the canonical representation in the coordinate space for zero range interactions like the Skyrme force. The gradient method is improved…