An efficient preconditioning algorithm is presented for solving linear systems for which the
matrix exhibits a certain sparse block structure, such as PDEs in two or more dimensions …

ˆH\c)= E\c)[1] suggests that many problems in chemical physics can be reformulated as the
solution of the corresponding eigenequations or their generalized counterparts. 1 Examples …

Vibrational and rovibrational spectra of polyatomic molecules are often analyzed using a
perturbative-normal mode approach, 1, 2 but to calculate energy levels accurately and to …

Part II of the review shows how the stationary Bloch wave operator of part I can be suitably
modified to give a time-dependent wave operator. This operator makes it possible to use a …

This book, a multi-authored volume comprising reviews written by leading scientists,
discusses recent advances in the molecular electronics field. It emphasizes the need for …

In an earlier paper J. Chem. Phys. 112, 8765 2000 our group introduced a preconditioned
inexact spectral transform method for calculating energy levels and wave functions …

Jacket illustration. CryoSEM micrograph of a freeze-fractured yeast cell. Specimen was
prepared according to Walther et al (1995) and imaged using back-scattered electrons …

A strategy for a general electrochemical simulator is presented based on formulating the
finite difference form of coupled mass transport and kinetic equations as a single sparse …

A method is proposed for the efficient calculation of the Green's functions and eigenstates for
quantum systems of two or more dimensions. For a given Hamiltonian, the best possible …

Hypochlorous acid, HOCl, is an important intermediate in the O (1D) HCl reactive system.
Due in part to a large number of vibrational bound states (over 800), extremely large direct …