Related papers: Thermal Properties of Deng-Fan-Eckart Potential mo…
A dielectric function including collisional correlations is derived by linearizing the self consistent Vlasov equation with a Fokker-Planck collision integral. The calculation yields the same type of dielectric function as in the…
Exact analytic solutions to the Schr\"odinger equation for an electron moving in three dimensional potentials have been studied. These solutions can correspond to metals, semiconductors, or insulators. We show that there is an efficient…
We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We apply a path integral variational approach to obtain analytical expressions for condensate wave functions of an ultracold, interacting trapped Bose gases. As in many recent experiments, the particles are confined in a 1D or 3D harmonic…
It is shown that: the analytical solution of the stationary Schrodinger equation for diatomic molecules with the shifted Tietz-Wei potential, which was reported in the paper Exact and Poisson summation thermodynamic properties for diatomic…
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT Schrodinger equation due to electron…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
The deuteron-deuteron (D-D) thermonuclear reaction rates in metallic environments (considering the electron screening effects) is calculated using the S-factor functions which were obtained by fitting to low-energy data on D-D reactions.…
We use the Bohr-Sommerfeld quantization approach in the context of constituent quark models. This method provides, for the Cornell potential, analytical formulae for the energy spectra which closely approximate numerical exact calculations…
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
The thermal power ($PF=S^2G_e$) depends on the Seebeck coefficient ($S$) and electron conductance ($G_e$). The enhancement of $G_e$ will unavoidably suppress $S$ because they are closely related. As a consequence, the optimization of $PF$…
We consider the full Dicke spin-boson model composed by a single bosonic mode and an ensemble of $N$ identical two-level atoms with different couplings for the resonant and anti-resonant interaction terms, and incorporate a dipole-dipole…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
The excitation spectrum of specific conformal field theories (CFT) with central charge $c=1$ can be described in terms of quasi-particles with charges $Q=-p,+1$ and fractional statistics properties. Using the language of Jack polynomials,…
The effective dynamically screened potential of a classical ion in a stationary flowing quantum plasma at finite temperature is investigated. This is a key quantity for thermodynamics and transport of dense plasmas in the warm dense matter…
Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate…