Secondary kinetic peak in the Kohn-Sham potential and its connection to the response step

• URL: http://arxiv.org/abs/2204.06526v1
• Date: Wed, 6 Apr 2022 03:05:30 GMT
• Title: Secondary kinetic peak in the Kohn-Sham potential and its connection to the response step
• Authors: Sara Giarrusso, Roeland Neugarten, Evert Jan Baerends, and Klaas J. H. Giesbertz
• Abstract summary: We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential. These components show very special features, such as peaks and steps, in regions where the density is drastically low.
• Score: 0.4194295877935867
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential, namely: the kinetic, the N - 1, and the conditional potentials. These components show very special features, such as peaks and steps, in regions where the density is drastically low. Some of these features are quite well known, whereas others, such as a secondary peak in the kinetic potential or a second bump in the conditional potential, are less or not known at all. We discuss these features building on the analytical model treated in J. Chem. Theory Comput. 14, 4151 (2018). In particular, we provide an explanation for the underlying mechanism which determines the appearance of both peaks in the kinetic potential and elucidate why these peaks delineate the region over which the plateau structure, due to the N - 1 potential, stretches. We assess the validity of the Heitler-London Ansatz at large but finite internuclear distance, showing that, if optimal orbitals are used, this model is an excellent approximation to the exact wavefunction. Notably, we find that the second natural orbital presents an extra node very far out on the side of the more electronegative atom.

Related papers

• Neutron-nucleus dynamics simulations for quantum computers [49.369935809497214]
  We develop a novel quantum algorithm for neutron-nucleus simulations with general potentials. It provides acceptable bound-state energies even in the presence of noise, through the noise-resilient training method. We introduce a new commutativity scheme called distance-grouped commutativity (DGC) and compare its performance with the well-known qubit-commutativity scheme.
  arXiv  Detail & Related papers  (2024-02-22T16:33:48Z)
• Characteristic features of the strongly-correlated regime: Lessons from a 3-fermion one-dimensional harmonic trap [0.0]
  We study the transition into a strongly-correlated regime of 3 fermions trapped in a harmonic potential. Some features of the regime are also present in strongly-correlated materials relevant to the industry.
  arXiv  Detail & Related papers  (2024-01-05T03:38:48Z)
• Higher-order topological Peierls insulator in a two-dimensional atom-cavity system [58.720142291102135]
  We show how photon-mediated interactions give rise to a plaquette-ordered bond pattern in the atomic ground state. The pattern opens a non-trivial topological gap in 2D, resulting in a higher-order topological phase hosting corner states. Our work shows how atomic quantum simulators can be harnessed to investigate novel strongly-correlated topological phenomena.
  arXiv  Detail & Related papers  (2023-05-05T10:25:14Z)
• Scattering length and effective range of microscopic two-body potentials [0.0]
  This manuscript is intended as a pedagogical introduction to the topic of low-energy scattering. We introduce low-energy scattering with particular attention to the concepts of scattering length and effective range. We outline a numerical procedure for calculating the scattering length and effective range of spherically symmetric two-body potentials.
  arXiv  Detail & Related papers  (2023-03-06T19:16:03Z)
• Slow semiclassical dynamics of a two-dimensional Hubbard model in disorder-free potentials [77.34726150561087]
  We show that introduction of harmonic and spin-dependent linear potentials sufficiently validates fTWA for longer times. In particular, we focus on a finite two-dimensional system and show that at intermediate linear potential strength, the addition of a harmonic potential and spin dependence of the tilt, results in subdiffusive dynamics.
  arXiv  Detail & Related papers  (2022-10-03T16:51:25Z)
• Casimir-Polder interactions of Rydberg atoms with graphene-based van der Waals heterostructures [1.433758865948252]
  We investigate the thermal Casimir-Polder potential of Rydberg atoms near single and double-layer graphene. The dependence of the CP potential on parameters such as atom-surface distance, temperature, principal quantum number $n$ and graphene Fermi energy is explored.
  arXiv  Detail & Related papers  (2022-03-18T14:52:06Z)
• Anderson localization of a Rydberg electron [68.8204255655161]
  Rydberg atoms inherit their level structure, symmetries, and scaling behavior from the hydrogen atom. limit is reached by simultaneously increasing the number of ground state atoms and the level of excitation of the Rydberg atom.
  arXiv  Detail & Related papers  (2021-11-19T18:01:24Z)
• Universal thermodynamics of an SU($N$) Fermi-Hubbard Model [0.0]
  We numerically calculate the thermodynamics of the SU($N$) FHM in the two-dimensional square lattice near densities of one particle per site. We find that for temperatures above the superexchange energy, where the correlation length is short, the energy, number of on-site pairs, and kinetic energy are universal functions of $N$.
  arXiv  Detail & Related papers  (2021-08-09T16:25:33Z)
• Relativistic aspects of orbital and magnetic anisotropies in the chemical bonding and structure of lanthanide molecules [60.17174832243075]
  We study the electronic and ro-vibrational states of heavy homonuclear lanthanide Er2 and Tm2 molecules by applying state-of-the-art relativistic methods. We were able to obtain reliable spin-orbit and correlation-induced splittings between the 91 Er2 and 36 Tm2 electronic potentials dissociating to two ground-state atoms.
  arXiv  Detail & Related papers  (2021-07-06T15:34:00Z)
• Evolution of a Non-Hermitian Quantum Single-Molecule Junction at Constant Temperature [62.997667081978825]
  We present a theory for describing non-Hermitian quantum systems embedded in constant-temperature environments. We find that the combined action of probability losses and thermal fluctuations assists quantum transport through the molecular junction.
  arXiv  Detail & Related papers  (2021-01-21T14:33:34Z)
• Case Studies of the Time-Dependent Potential Energy Surface for Dynamics in Cavities [0.0]
  The exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons, in cavity settings. Here we provide a detailed analysis of its structure for exactly-solvable systems that model two phenomena: cavity-induced suppression of proton-coupled electron transfer and its dependence on the initial state, and cavity-induced electronic excitation.
  arXiv  Detail & Related papers  (2020-11-30T14:34:37Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.