Related papers: Optimized Dirac Woods-Saxon basis for covariant de…
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type, harmonising with underlying function…
In most of the successful versions of covariant density functional theory in nuclei, the Fock terms are not included explicitly, which leads to local functionals and forms the basis of their widespread applicability at present. However, it…
Inspired by the reconstituted similarity renormalization group method, the reconstituted Foldy-Wouthuysen (FW) transformation is proposed. Applied to the Dirac equation in the covariant density functional theory, the reconstituted FW…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of the ground-state density in KSDFT can be replaced by the…
For classical many-body systems subject to Brownian dynamics we develop a superadiabatic dynamical density functional theory (DDFT) for the description of inhomogeneous fluids out-of-equilibrium. By explicitly incorporating the dynamics of…
Spatially-indexed multivariate data appear frequently in geostatistics and related fields including oceanography and environmental science. To take full advantage of this data structure, cross-covariance functions are constructed to…
The Relativistic Dynamical Inversion technique, a novel tool for finding analytical solutions to the Dirac equation, is written in explicitly covariant form. It is then shown how the technique can be used to make a change from Cartesian to…
Singular source terms expressed as weighted summations of Dirac-delta functions are regularized through approximation theory with convolution operators. We consider the numerical solution of scalar and one-dimensional hyperbolic…
Coarse-grained spin density functional theory (SDFT) is a version of SDFT which works with number/spin densities specified to a limited resolution --- averages over cells of a regular spatial partition --- and external potentials constant…
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…
We describe a procedure for mapping a self-consistent mean-field theory (also known as density functional theory) into a shell model Hamiltonian that includes quadrupole-quadrupole and monopole pairing interactions in a truncated space. We…
The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…
The Dirac equation for an electron in two spatial dimensions in the Coulomb and homogeneous magnetic fields is discussed. For weak magnetic fields, the approximate energy values are obtained by semiclassical method. In the case with strong…
Spatial models are used in a variety research areas, such as environmental sciences, epidemiology, or physics. A common phenomenon in many spatial regression models is spatial confounding. This phenomenon takes place when spatially indexed…
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…
Besov priors are nonparametric priors that can model spatially inhomogeneous functions. They are routinely used in inverse problems and imaging, where they exhibit attractive sparsity-promoting and edge-preserving features. A recent line of…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
Lieb's convex formulation of density-functional theory is presented in a pedagogical manner, emphasizing its connection to Hohenberg-Kohn theory and to Levy's constrained-search theory. The Hohenberg-Kohn and Lieb variation principles are…
We present Dirac-Brueckner-Hartree-Fock calculations for isospin asymmetric nuclear matter which are based on improved approximations schemes. The potential matrix elements have been adapted for isospin asymmetric nuclear matter in order to…