Related papers: Density Matrix Functional Calculations for Matter …
We study the effects of finite proton mass on the energy levels of hydrogen atoms moving transverse to a superstrong magnetic field $B$ with generalized pseudomomentum $K_\perp$. Field strengths of order $B\sim 10^{12}$ Gauss are typically…
The electronic structures of rare-earth elements in the HCP structure, and Europium in the BCC structure, are calculated by use of density-functional theory, DFT. Simulation of X-ray photoemission spectroscopy (XPS) and bremsstrahlung…
Nuclear matter properties based on a relativistic approach suitable for the description of multi-component systems are calculated. We use a set of nuclear relativistic mean-field models that satisfy acceptable nuclear matter properties and…
The ground-state properties and shape evolution of even-even hafnium isotopes ranging from $N=80$ to the neutron dripline are thoroughly examined using Covariant Density Functional Theory (CDFT) with density-dependent effective…
The correlations between global description of the ground state properties (binding energies, charge radii) and nuclear matter properties of the state-of-the-art covariant energy density functionals have been studied. It was concluded that…
We demonstrate that the finiteness of the limiting values of the lower energy levels of a hydrogen atom under an unrestricted growth of the magnetic field, into which this atom is embedded, is achieved already when the vacuum polarization…
We propose a theoretical/computational protocol based on the use of the Ground State (GS) Path Integral (PI) Quantum Monte Carlo (QMC) for the calculation of the kinetic and Coulomb energy density for a system of $N$ interacting electrons…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
A non-relativisitic nuclear density functional theory is constructed, not as usual, from an effective density dependent nucleon-nucleon force but directly introducing in the functional results from microscopic nuclear and neutron matter…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
The energy levels of the first few low-lying states of carbon in intense magnetic fields upwards of $\approx 10^7$ T are calculated in this study. We extend our previously employed pseudospectral approach for calculating the eigenstates of…
Using density functional theory, we carried out systematic calculations for a series of ultrathin iron layers with thicknesses ranging from one atomic monolayer to eleven monolayers (up to about 1.5 nm). We considered three cases: (1) iron…
A mathematical framework for reduced density matrix functional theory (RDMFT) is proposed. The work is inspired by and generalizes the work by E.H.~Lieb [E.H. Lieb, Int. J. Quant. Chem. 24(1983), pp.243--277] on density-functional theory…
We will give a proof that the maximal excess charge for an atom described by a family of density-matrix-functionals, which includes Hartree-Fock and M\"uller theories, is bounded by an universal constant. We will use the new technique…
The magnetic hyperfine (MHF) structure of the $5/2^+$(0.0 eV) ground state and the low-lying $3/2^+$(7.8 eV) isomeric state of the $^{229}$Th nucleus in highly charged ions Th$^{89+}$ and Th$^{87+}$ is calculated. The distribution of the…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
A study of parameter sensitivity of nuclear energy density functionals, initiated in the first part of this work \cite{NV.16}, is extended by the inclusion of data on ground-state properties of finite nuclei in the application of the…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
Observational studies of magnetic fields are crucial. We introduce a process "ground state alignment" as a new way to determine the magnetic field direction in diffuse medium. The alignment is due to anisotropic radiation impinging on the…