Related papers: Gaussian matrix elements in a cylindrical harmonic…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
Good many-body methods for medium and heavy nuclei are important. Here we combine ideas from standard generator-coordinate methods (GCM) and the so-called Monte Carlo shell model, and set forth a novel approach: starting from a mean-field…
We study the classical and quantum oscillator in the context of a non-additive (deformed) displacement operator, associated with a position-dependent effective mass, by means of the supersymmetric formalism. From the supersymmetric partner…
High-precision calculations of the energy levels of the superheavy element Z=120 are presented. The relativistic Hartree-Fock and configuration interaction techniques are employed. The correlations between core and valence electrons are…
A new method is presented to reconstruct the potential of a quantum mechanical many-body system from observational data, combining a nonparametric Bayesian approach with a Hartree-Fock approximation. A priori information is implemented as a…
Complex Gaussian basis sets are optimized to accurately represent continuum radial wavefunctions over the whole space. First, attention is put on the technical ability of the optimization method to get more flexible series of Gaussian…
A numerical method to build an orthonormal basis of properly symmetrized hyperspherical harmonic functions is developed. As a part of it, refined algorithms for calculating the transformation coefficients between hyperspherical harmonics…
In a two-dimensional Bose-Einstein condensate the reduction in dimensionality fundamentally influences collisions between the atoms. In the crossover regime from three to two dimensions several scattering parameters have been considered.…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
The mathematical description of the quantum harmonic oscillator is essentially based on the Gaussian function. In the case of a quantum oscillator with finite-dimensional Hilbert space, the position space consists in a finite number of…
The effective electroweak Hamiltonian in the gradient-flow formalism is constructed for the current-current operators through next-to-next-to-leading order QCD. The results are presented for two common choices of the operator basis. This…
The variational inclusion of spin-orbit coupling in self-consistent field (SCF) calculations requires a generalised two-component framework, which permits the single-determinant wave function to completely break spin symmetry. The…
Gaussian unitaries are specified by a second order polynomial in the bosonic operators, that is, by a quadratic polynomial and a linear term. From the Hamiltonian other equivalent representations of the Gaussian unitaries are obtained, such…
We describe the new version 4.0 of the code hfbtho that solves the nuclear Hartree-Fock-Bogoliubov problem by using the deformed harmonic oscillator basis in cylindrical coordinates. In the new version, we have implemented the restoration…
A particle-in-cell algorithm is derived with a canonical Poisson structure in the formalism of finite element exterior calculus. The resulting method belongs to the class of gauge-compatible splitting algorithms, which exactly preserve…
The matrix element technique provides a superior statistical sensitivity for precision measurements of important parameters at hadron colliders, such as the mass of the top quark or the cross section for the production of Higgs bosons. The…
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
The adaptive perturbation method decomposes a Hamiltonian by the diagonal elements and non-diagonal elements of the Fock state. The diagonal elements of the Fock state are solvable but can contain the information about coupling constants.…
We derive the partition function of the one-body and two-body systems of classical noncommutative harmonic oscillator in two dimensions. Then, we employ the path integral approach to the quantum noncommutative harmonic oscillator and derive…