Related papers: Effective Medium Tight-Binding Theory
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…
Subatomic systems are pivotal for understanding fundamental baryonic interactions, as they provide direct access to quark-level degrees of freedom. In particular, introducing a strange quark adds "strangeness" as a new dimension, offering a…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…
The temperature dependence of the symmetry energy and symmetry free energy coefficients of infinite nuclear matter and of finite nuclei is investigated. For infinite matter, both these coefficients are found to have a weaker dependence on…
The strain states of the components of pseudomorphic superlattices can be accurately modeled analytically through the application of linear elasticity. In this particular case of GaN/AlN 'free-standing' superlattices, the predictions…
We consider membranes adhered through specific receptor-ligand bonds. Thermal undulations of the membrane induce effective interactions between adhesion sites. We derive an upper bound to the free energy that is independent of interaction…
We build an effective medium theory for two-dimensional photonic crystals comprising a rectangular lattice of dielectric cylinders with the incident electric field polarized along the axis of the cylinders. In particular, we discuss the…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…
We consider a system of three particles, either three identical bosons or two identical fermions plus an impurity, within a three-dimensional isotropic trap interacting via a contact interaction. Using two approaches, one using an infinite…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
Tunneling of electrons through the barriers in heterostructures has been studied, within unified transfer matrix approach. The effect of barrier width on the transmission coefficient of the electrons has been investigated for different…
We perform deep variational free energy calculations to investigate the dense hydrogen system at 1200 K and high pressures. In this computational framework, neural networks are used to model the free energy through the proton Boltzmann…