Related papers: Thermal Properties of Deng-Fan-Eckart Potential mo…
In this work, the thermodynamic property of pseudoharmonic potential in the presence of external magnetic and AB fields is investigated. We used effective Boltzmann factor within the superstatistics formalism to obtain the thermodynamic…
In the past decade, classical dynamical density functional theory (DDFT) has been developed and widely applied to the Brownian dynamics of interacting colloidal particles. One of the possible derivation routes of DDFT from the microscopic…
Many references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the identification of the Lagrange multiplier $\mu = \partial…
We argue that several potentials proposed recently for the analysis of the vibrational-rotational spectra of diatomic molecules and their thermodynamic properties exhibit a flaw. One can easily show that the parameters $D_e $ and $r_e$ in…
Thermodynamic properties of the one-dimensional (1D) quantum well (QW) with miscellaneous permutations of the Dirichlet (D) and Neumann (N) boundary conditions (BCs) at its edges in the perpendicular to the surfaces electric field…
Exact solution of Schrodinger equation for the Mie potential is obtained for an arbitrary angular momentum. The energy eigenvalues and the corresponding wavefunctions are calculated by the use of the Nikiforov-Uvarov method. Wavefunctions…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Dirac-Frenkel variational method with Davydov D2 trial wavefunction is extended by introducing a thermalization algorithm and applied to simulate dynamics of a general open quantum system. The algorithm allows to control temperature…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
Thermodynamic properties can be in principle derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum on the accessible microscopic states. Recently, the partition function has been computed…
In this study, approximate analytical solution of Schr\"odinger, Klein-Gordon and Dirac equations under the Tietz-Wei (TW) diatomic molecular potential are represented by using an approximation for the centrifugal term. We have applied…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
Atom-atom scattering of bosonic one-dimensional (1D) atoms has been modeled successfully using a zero-range delta-function potential, while that of bosonic 3D atoms has been modeled successfully using Fermi-Huang's regularized s-wave…
Thermodynamic response functions, namely the isothermal compressibility, the thermal pressure coefficient, and the thermal expansion coefficient, are calculated for a many-particle system interacting through a modified Morse potential.…
Fundamental properties of warm dense matter are described by the dielectric function, which gives access to the frequency-dependent electrical conductivity, absorption, emission and scattering of radiation, charged particles stopping and…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
Using the asymptotic iteration method (AIM), we have obtained analytical approximations to the $\ell$-wave solutions of the Schr\"{o}dinger equation with the Manning-Rosen potential. The equation of energy eigenvalues equation and the…
The Debye-H\"uckel equation is a fundamental physical model in chemical thermodynamics that describes the free energy (chemical potential, activity) of an ion in electrolyte solutions at variable salt concentration, temperature, and…
Approximate analytic solutions of the Dirac equation with Tietz-Hua (TH) potential are obtained for arbitrary spin-orbit quantum number using the Pekeris approximation scheme to deal with the spin-orbit coupling terms In the presence of…