Relativistic orbital-free kinetic energy density functional for one-particle nuclear systems
- URL: http://arxiv.org/abs/2505.00397v1
- Date: Thu, 01 May 2025 08:37:39 GMT
- Title: Relativistic orbital-free kinetic energy density functional for one-particle nuclear systems
- Authors: X. H. Wu, Z. X. Ren, H. Z. Liang, P. W. Zhao,
- Abstract summary: This letter aims to derive the exact relativistic orbital-free kinetic energy density functional for one-particle nuclear systems in one-dimensional case.<n>The kinetic energy is expressed as a functional of both vector and scalar densities.<n>The functional derivatives of the kinetic energy density functional are also derived.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: This letter aims to derive the exact relativistic orbital-free kinetic energy density functional for one-particle nuclear systems in one-dimensional case. The kinetic energy is expressed as a functional of both vector and scalar densities. The functional derivatives of the kinetic energy density functional are also derived. Both the kinetic energy density functional and its functional derivatives are validated to be correct. This serves as a foundation for further exploration of more general relativistic orbital-free kinetic energy density functionals.
Related papers
- Orbital-Free Density Functional Theory with Continuous Normalizing Flows [54.710176363763296]
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy.
Our model successfully replicates the electronic density for a diverse range of chemical systems.
arXiv Detail & Related papers (2023-11-22T16:42:59Z) - Energetics of the dissipative quantum oscillator [22.76327908349951]
We discuss some aspects of the energetics of a quantum Brownian particle placed in a harmonic trap.
Based on the fluctuation-dissipation theorem, we analyze two distinct notions of thermally-averaged energy.
We generalize our analysis to the case of the three-dimensional dissipative magneto-oscillator.
arXiv Detail & Related papers (2023-10-05T15:18:56Z) - Variational principle to regularize machine-learned density functionals:
the non-interacting kinetic-energy functional [0.0]
We propose a new and efficient regularization method to train density functionals based on deep neural networks.
The method is tested on (effectively) one-dimensional systems, including the hydrogen chain, non-interacting electrons, and atoms of the first two periods.
For the atomic systems, the generalizability of the regularization method is demonstrated by training also an exchange--correlation functional.
arXiv Detail & Related papers (2023-06-30T12:07:26Z) - KineticNet: Deep learning a transferable kinetic energy functional for
orbital-free density functional theory [13.437597619451568]
KineticNet is an equivariant deep neural network architecture based on point convolutions adapted to the prediction of quantities on molecular quadrature grids.
For the first time, chemical accuracy of the learned functionals is achieved across input densities and geometries of tiny molecules.
arXiv Detail & Related papers (2023-05-08T17:43:31Z) - Single-particle-exact density functional theory [0.0]
'Single-particle-exact density functional theory' (1pEx-DFT) represents all single-particle contributions to the energy with exact functionals.
We parameterize interaction energy functionals by utilizing two new schemes for constructing density matrices from 'participation numbers' of the single-particle states of quantum many-body systems.
arXiv Detail & Related papers (2023-05-05T01:24:21Z) - Special functions in quantum phase estimation [61.12008553173672]
We focus on two special functions. One is prolate spheroidal wave function, which approximately gives the maximum probability that the difference between the true parameter and the estimate is smaller than a certain threshold.
The other is Mathieu function, which exactly gives the optimum estimation under the energy constraint.
arXiv Detail & Related papers (2023-02-14T08:33:24Z) - Real-Space, Real-Time Approach to Quantum-Electrodynamical
Time-Dependent Density Functional Theory [55.41644538483948]
The equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid.
Examples include the coupling strength and light frequency dependence of the energies, wave functions, optical absorption spectra, and Rabi splitting magnitudes in cavities.
arXiv Detail & Related papers (2022-09-01T18:49:51Z) - Kinetic energy density for open-shell systems: Analysis and development
of a novel technique [0.0]
We investigate the efficacy of an ad-hoc recipe to compute the kinetic energy densities for open-shell atoms.
We have also proposed an alternate but exact methodology to compute the kinetic energy density for atoms of arbitrary spin multiplicity.
arXiv Detail & Related papers (2022-08-01T17:45:49Z) - Energy functionals of single-particle densities: A unified view [0.6606016007748989]
Density functional theory is usually formulated in terms of the density in configuration space.
We offer a unified view from a second-quantized perspective and introduce a version of density functional theory that treats all single-particle contributions to the energy exactly.
arXiv Detail & Related papers (2022-06-21T03:56:16Z) - Correspondence Between the Energy Equipartition Theorem in Classical
Mechanics and its Phase-Space Formulation in Quantum Mechanics [62.997667081978825]
In quantum mechanics, the energy per degree of freedom is not equally distributed.
We show that in the high-temperature regime, the classical result is recovered.
arXiv Detail & Related papers (2022-05-24T20:51:03Z) - Nuclear two point correlation functions on a quantum-computer [105.89228861548395]
We use current quantum hardware and error mitigation protocols to calculate response functions for a highly simplified nuclear model.
In this work we use current quantum hardware and error mitigation protocols to calculate response functions for a modified Fermi-Hubbard model in two dimensions with three distinguishable nucleons on four lattice sites.
arXiv Detail & Related papers (2021-11-04T16:25:33Z) - 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) - Nuclear energy density functionals from machine learning [0.0]
Machine learning is employed to build an energy density functional for self-bound nuclear systems.
No existing orbital-free density functional theory comes close to this performance for nuclei.
arXiv Detail & Related papers (2021-05-17T09:31:34Z)
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.