This book summarizes the present state of knowledge on the microscopic behavior of oxide
surfaces. It includes classical approaches, introduces the concept of ionicity, and describes …

Publisher Summary The chapter presents a study on the recursive solution of the
Schrödinger equation. The local environment approach to the electronic structure of solids …

We introduce a new implementation of time-dependent density-functional theory which
allows the entire spectrum of a molecule or extended system to be computed with a …

The background theory and the details required for implementation of bond-order potentials
are presented in a systematic fashion. The theory is an O (N) implementation of tight binding …

Surfaces and interfaces play an increasingly important role in today's solid state devices. In
this book the reader is introduced, in a didactic manner, to the essential theoretical aspects …

Surface segregation in alloys, ie, concentration modulation in the surface selvedge at
thermodynamical equilibrium, can be viewed as resulting from two kinds of competition or …

Quantum transport is investigated by a suitable development of the Kubo formula on a basis
of orthogonal polynomials and by using real-space recursion principle. The general method …

A systematic analysis of the spectral moments method is presented and developed to
compute the response functions of very large harmonic systems. Convergence of the …

In the three-dimensional Heisenberg spin glass in a random field, we study the properties of
the inherent structures that are obtained by an instantaneous cooling from infinite …

We describe a method for performing density-functional calculations for topologically
disordered condensed matter. This method combines the recursion and the linear-muffin-tin …