相关论文: Energy functions of general dimensional diamond cr…

On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…

It has previously been shown that, at least for non-exceptional Kac-Moody Lie algebras, there is a close connection between Demazure crystals and tensor products of Kirillov-Reshetikhin crystals. In particular, certain Demazure crystals are…

Griffith thermodynamic energy balance is employed to analyze cleavage phenomenon from atomic level. Results show that the cleavage toughness, the strain energy release rate, and the surface energy can be defined by the bond strength (the…

A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…

Flat-band models have been of particular interest from both fundamental aspects and realization in materials. Beyond the canonical examples such as Lieb lattices and line graphs, a variety of tight-binding models are found to possess flat…

In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…

A new formalism to calculate electronic states of vacancies in diamond has been developed using many-body techniques.This model is based on prevoius molecular models but does not use configuration interaction and molecular orbital…

The Ram-Yip formula for Macdonald polynomials (at t=0) provides a statistic which we call charge. In types A and C it can be defined on tensor products of Kashiwara-Nakashima single column crystals. In this paper we prove that the charge is…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…

We present a simple discrete formula for the elastic energy of a bilayer. The formula is convenient for rapidly computing equilibrium configurations of actuated bilayers of general initial shapes. We use maps of principal curvatures and…

The electronic structure and dielectric properties of the diamond, body centered cubic diamond (bc8), and hexagonal diamond (lonsdaleite) phases of carbon are computed using density functional theory and many-body perturbation theory with…

Free energy functionals of Ginzburg-Landau type lie at the heart of a broad class of continuum dynamical models, such as the Cahn-Hilliard and Swift-Hohenberg equations. Despite the wide use of such models, the assumptions embodied in the…

We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…

We propose a simple and efficient real-space approach for the calculation of the ground-state energies of Wigner crystals in 1, 2, and 3 dimensions. To be precise, we calculate the first two terms in the asymptotic expansion of the total…

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…

We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…

In this paper we present a new point of view on the mathematical foundations of statistical physics of infinite volume systems. This viewpoint is based on the newly introduced notions of transition energy function, transition energy field…

The theory of string-like continuous curves and discrete chains have numerous important physical applications. Here we develop a general geometrical approach, to systematically derive Hamiltonian energy functions for these objects. In the…

We give a detailed account of an $\it{ab}$ $\it{initio}$ spectral approach for the calculation of energy spectra of two active electron atoms in a system of hyperspherical coordinates. In this system of coordinates, the Hamiltonian has the…

We consider a Hamiltonian chain of rotators (in general nonlinear) in which the first rotator is damped. Being motivated by problems of nonequilibrium statistical mechanics of crystals, we construct a strict Lyapunov function that allows us…