Related papers: Nested Gausslet Basis Sets
In this article, we set up a functional setting for mean-field electronic structure models of Hartree-Fock or Kohn-Sham types for disordered crystals. The electrons are quantum particles and the nuclei are classical point-like articles…
A general algebraic condition for the functional independence of 2n-1 constants of motion of an n-dimensional maximal superintegrable Hamiltonian system has been proved for an arbitrary finite n. This makes it possible to construct, in a…
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…
A novel parameterisation of a Hamiltonian based on chiral effective field theory is introduced. Specifically, three-nucleon operators at next-to-next-to-leading order are combined with an existing (and successful) two-body interaction…
We study boron, carbon, nitrogen and oxygen isotopes with a newly constructed shell-model Hamiltonian developed from monopole-based-universal interaction ($V_{MU}$). The present Hamiltonian can reproduce well the ground-state energies,…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
We examine the performance of the density matrix embedding theory (DMET) recently proposed in [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. The core of this method is to find a proper one-body potential that generates…
With a view toward addressing the explosive growth in the computational demands of nuclear structure and reactions modeling, we develop a novel quantum algorithm for neutron-nucleus simulations with general potentials, which provides…
Electromagnetic and weak transitions tell us a great deal about the structure of atomic nuclei. Yet modeling transitions can be difficult: it is often easier to compute the ground state, if only as an approximation, than excited states. One…
We calculate properties of A=6 system using the accurate charge-dependent nucleon-nucleon (NN) potential at fourth order of chiral perturbation theory. By application of the ab initio no-core shell model (NCSM) and a variational calculation…
Describing systems with non-Hermitian (NH) operators remains a challenge in quantum theory due to instabilities (e.g., exceptional points and decoherence) arising from interactions with the environment. We propose a framework to express the…
We employ correlated realistic nucleon-nucleon interactions for the description of nuclear ground states throughout the nuclear chart within the Hartree-Fock approximation. The crucial short-range central and tensor correlations, which are…
Nested sampling (NS) computes parameter posterior distributions and makes Bayesian model comparison computationally feasible. Its strengths are the unsupervised navigation of complex, potentially multi-modal posteriors until a well-defined…
The scaled harmonic oscillator basis (SHO) is derived by a local scaling-point transformation of the spherical harmonic oscillator radial wave functions. The unitary scaling transformation produces a basis with improved asymptotic…
We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered…
Classical Hamiltonian mechanics, characterized by a single conserved Hamiltonian (energy) and symplectic geometry, `hides' other invariants into symmetries of the Hamiltonian or into the kernel of the Poisson tensor. Nambu mechanics aims to…
The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
By employing the (de)homogenization technique in a relatively extensive setting, this note studies in detail the relation between non-homogeneous Gr\"obner bases and homogeneous Gr\"obner bases. As a consequence, a general principle of…
We extend the No-Core Shell Model (NCSM) methodology to incorporate strangeness degrees of freedom and apply it to single-$\Lambda$ hypernuclei. After discussing the transformation of the hyperon-nucleon (YN) interaction into…