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We give the approximate analytic solutions of the Dirac equations for the Rosen-Morse potential including the spin-orbit centrifugal term. In the framework of the spin and pseudospin symmetry concept, we obtain the analytic bound state…

We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

Analytical solutions of the Schrodinger equation are obtained for some diatomic molecular potentials with any angular momentum. The energy eigenvalues and wave functions are calculated exactly. The asymptotic form of the equation is also…

The spectrum of r-1 and r-2 type potentials of diatomic molecules in radial Schrodinger equation are calculated by using the formalism of asymptotic iteration method. The alternative method is used to solve eigenvalues and eigenfunctions of…

In this work, we used a tool of conventional Nikiforov-Uvarov method to determine bound state solution of Schrodinger equation with quantum interaction potential called Hulthen-Yukawa inversely quadratic potential (HYIQP). We obtained the…

Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…

The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…

We propose an edge averaged finite element(EAFE) discretization to solve the Heat-PNP (Poisson-Nernst-Planck) equations approximately. Our method enforces positivity of the computed charged density functions and temperature function. Also…

Dirac equation is solved for some exponential potentials, hypergeometric-type potential, generalized Morse potential and Poschl-Teller potential with any spin-orbit quantum number $\kappa$ in the case of spin and pseudospin symmetry,…

Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501…

The number-theoretical problem of partition of an integer corresponds to $D=2$. This problem obeys the Bose--Eeinstein statistics, where repeated terms are admissible in the partition, and to the Fermi--Dirac statistics, where they are…

We argue that the success of DFT can be understood in terms of a semiclassical expansion around a very specific limit. This limit was identified long ago by Lieb and Simon for the total electronic energy of a system. This is a universal…

We address the dephasing dynamics of the quantum Fisher information (QFI) for the process of quantum thermometry with probes coupled to squeezed thermal baths via the nondemolition interaction. We also calculate the upper bound for the…

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…

We propose a method for estimating smooth real-frequency self-energy in the dynamical mean-field theory with the finite-temperature exact diagonalization (DMFT-ED). One of the benefits of DMFT-ED calculations is that one can obtain…

We introduce an exactly solvable one-dimensional potential that supports both bound and/or resonance states. This potential is a generalization of the well-known 1D Morse potential where we introduced a deformation that preserves the finite…

Using the mixed space representation, we extend our earlier analysis to the case of Dirac and gauge fields and show that in the absence of a chemical potential, the finite temperature Feynman diagrams can be related to the corresponding…

We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…

We present the exact thermodynamics (isochores, isotherms, isobars, response functions) of a statistically interacting quantum gas in D dimensions. The results in D=1 are those of the thermodynamic Bethe ansatz for the nonlinear…