Related papers: Gaussian matrix elements in a cylindrical harmonic…
According to the pioneering work of Nielsen and collaborators, the length of the minimal geodesic in a geometric realization of a suitable operator space provides a measure of the quantum complexity of an operation. Compared with the…
The two-basis method to solve the HFB for deformed nuclei in coordinate space is examined concerning the precision of the density tail. Small cutoff energies are shown to give rise to ripples in the tail, whose wave length corresponds to…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
The most efficient known quantum circuits for preparing unitary coupled cluster states and applying Trotter steps of the arbitrary basis electronic structure Hamiltonian involve interleaved sequences of fermionic Gaussian circuits and Ising…
A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function…
We study spectral form factor in periodically-kicked bosonic chains. We consider a family of models where a Hamiltonian with the terms diagonal in the Fock space basis, including random chemical potentials and pair-wise interactions, is…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
We study meson-meson interactions using an extended $q^2\bar{q}^2(g)$ basis that allows calculating coupling of an ordinary meson-meson system to a hybrid-hybrid one. We use a potential model matrix in this extended basis which at quark…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
We propose a framework for computing the structure and dynamics for second-quantized many-nucleon Hamiltonians on quantum computers. We develop an oracle-based Hamiltonian input model that computes the many-nucleon states and nonzero…
In this paper we consider a generalized classical mechanics with fractional derivatives. The generalization is based on the time-clock randomization of momenta and coordinates taken from the conventional phase space. The fractional…
Multicluster models consider that the nucleons can be moving around different centers in the nuclei. These models have been widely used to describe light nuclei but always considering that the mean field is composed of isotropic harmonic…
The determination of the two-body density functional from its one-body density is achieved for Moshinsky's harmonium model, using a phase-space formulation, thereby resolving its phase dilemma. The corresponding sign rules can equivalently…
A new theoretical method is developed to solve the two-body bound-state Dirac equation for positronium. Only Coulomb potential was included in the Dirac Hamiltonian. It is shown that the two-body Dirac Hamiltonian can be written in the…
An integral scheme for the efficient evaluation of two-center integrals over contracted solid harmonic Gaussian functions is presented. Integral expressions are derived for local operators that depend on the position vector of one of the…
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…
A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…
Materials utilized by novel energy systems are often studied using weakly correlated mean-field theories. However, if these systems incorporate heavy elements, relativistic effects must be included. Therefore a Kramers unrestricted Coupled…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…