Related papers: Polymer as a function of monomer: Analytical quant…
The study of a particle with position-dependent effective mass (pdem), within a double heterojunction is extended into the complex domain --- when the region within the heterojunctions is described by a non Hermitian ${\cal{PT}}$ symmetric…
We introduce a "Hamiltonian"-like function, called the volume function, indispensable to describe the ensemble of jammed matter such as granular materials and emulsions from a geometrical point of view. The volume function represents the…
This mini review focuses on conductance measurements through molecular junctions containing few tens of molecules, which are fabricated along two approaches: (i) conducting atomic force microscope contacting a self-assembled monolayers on…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
A contact potential describing an effective interaction between atomic $^4$He reproducing the results obtained with the HFDHE2 potential by Aziz et al. is employed to study the resulting equation of state by means of Quantum Monte Carlo…
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…
We develop a model describing long-range atom-atom interactions in a two-dimensional periodic or a-periodic lattice of optical centers considering spectral and spatial broadening effects. Using both analytical and numerical Green's function…
At coupling strengths lambda = 1/2, 1, or 2, the Calogero-Sutherland model (CSM) is related to Brownian motion in a Wigner-Dyson random matrix ensemble with orthogonal, unitary, or symplectic symmetry. Using this relation in conjunction…
Field-theoretical method is efficient in predicting the assembling structures of polymeric systems. However, for the polymer/nanoparticle mixture, the continuous density description is not suitable to capture the realistic assembly of…
Using Green's function equation of motion within Lacroix decoupling scheme, we examine the thermoelectric transport features of a strongly interacting quantum dot coupled between metallic leads. We demonstrate that a qualitative description…
The non-equilibrium structural and dynamical properties of a flexible polymer tethered to a reflecting wall and subject to oscillatory linear flow are studied by numerical simulations. Polymer is confined in two dimensions and is modeled as…
Theoretical aspects of polymers in mixed solvents are considered using the Edwards Hamiltonian formalism. Thermodynamic and structural properties are investigated and some predictions are made when the mixed solvent approaches criticality.…
The theory of the dynamics of polymers in solution is developed coming from the hydrodynamic theory of the Brownian motion (BM) and the Rouse-Zimm (RZ) model. It is shown that the time correlation functions describing the polymer motion…
In this paper, the looping kinetics of a long polymer chain in solution has been investigated by using two state model, where one state represents open chain polymer molecule and the other represents closed chain polymer molecule. The…
We investigate the properties of many-electron systems in two-dimensional polygonal (triangle, square, pentagon, hexagon) potential wells by using the density functional theory. The development of the ground state electronic structure as a…
The increasing interest in the Mueller density-matrix-functional theory has led us to a systematic mathematical investigation of its properties. This functional is similar to the Hartree-Fock functional, but with a modified exchange term in…
The dynamics of a collection of resonant atoms embedded inside an inhomogeneous nondispersive and lossless dielectric is described with a dipole Hamiltonian that is based on a canonical quantization theory. The dielectric is described…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
We propose a model for a molecular junction with internal anharmonic torsional vibrations interacting with an electric current. The Wangsness-Bloch-Redfield master equation approach is used to determine the stationary reduced density matrix…
We propose a new way of analyzing the Hubbard model using equations of motion (EOM) for the higher-order Green's functions approach within the DMFT scheme. In calculating the higher order Green function we will differentiate over both Times…