Related papers: Atomic density functions: atomic physics calculati…

Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work, ultra-cold fermionic atoms have been proposed for these purposes by showing…

Schr{\"o}dinger noticed in 1952 that a scalar complex wave function can be made real by a gauge transformation. The author showed recently that one real function is also enough to describe matter in the Dirac equation in an arbitrary…

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…

We present background concepts of the nuclear density functional theory (DFT) and applications of the time-dependent DFT with the Skyrme energy functional for nuclear response functions. Practical methods for numerical applications of the…

We show how impurity atoms can measure moments of ultracold atomic gas densities, using the example of bosons in a one-dimensional lattice. This builds on a body of work regarding the probing of systems by measuring the dephasing of an…

The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte…

Background: Saturation of nuclear density is a fundamental property of atomic nuclei but in reality, the nuclear internal density distribution is not uniform, e.g., some nuclei are known to have the so-called bubble structure, in which the…

Polymer self-consistent field theory techniques are used to find radial electron densities and total binding energies for isolated atoms. Quantum particles are modelled as Gaussian threads with ring-polymer architecture in a four…

The application of density functional theory to nuclear structure is discussed, highlighting the current status of the effective action approach using effective field theory, and outlining future challenges.

We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…

Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…

Hilbert space combines the properties of two fundamentally different types of mathematical spaces: vector space and metric space. While the vector-space aspects of Hilbert space, such as formation of linear combinations of state vectors,…

Density functional theory is a preferred microscopic method for calculation of nuclear properties over the whole nuclear chart. Besides ground-state properties, which are calculated by Hartree-Fock theory, nuclear excitations can be…

We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and why progress toward resolving them would help those doing…

An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…

We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…

In quantum droplets, the mean-field energy is comparable to the Lee-Huang-Yang (LHY) energy. In the Bogoliubov theory, the LHY energy of the quantum droplet has an imaginary part, but it is neglected for practical purposes. So far, most…

We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to…

Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium…