文档介绍：Preface
In recent years, computational materials science has clearly emerged as an im-
portant field of condensed matter physics. In particular, the development of new
computing facilities has made it possible to study physical phenomena at the
atomic scale by means of ab initio electronic structure methods. Among various
approaches used, the Linear Muffin-Tin Orbitals method (LMTO) proposed in
the seventies by . Andersen has played a key role. In its Atomic Sphere Ap-
proximation (ASA), the LMTOmethod has been widely used to tackle various
type of problems. In 1984, . Anderson and coworkers introduced a localized
LMTObasis set. This new approach, called Tight-Binding LMTO(TB-LMTO),
has paved the way to an order-N scheme, giving new impetus to the study of
numerous physical properties of systems with large number of atoms.
This book is based on selected contributions presented at a workshop, orga-
nized in October 1998 in the monastery of Mont Saint Odile (near Strasbourg,
France). A large number of scientists involved in the development and the prac-
tice of the LMTOmethod gathered there for three days. The first part of this
book is devoted to the formalisms for ground and excited states. It starts with
a review, by Andersen and coworkers, of the TB-LMTOmethod and its genera-
lization. The Schr¨odinger equation of Nth order in the energy expansion for an