The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …

This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …

We describe the development, current features, and some directions for future development
of the Amber package of computer programs. This package evolved from a program that was …

Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …

Conspectus In complex systems, it is often the case that the region of interest forms only one
part of a much larger system. The idea of joining two different quantum simulations a high …

A new Fortran 95 implementation of the DFTB (density functional-based tight binding)
method has been developed, where the sparsity of the DFTB system of equations has been …

The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

Methods exhibiting linear scaling with respect to the size of the system, the so-called O (N)
methods, are an essential tool for the calculation of the electronic structure of large systems …

A widely applicable “nearsightedness” principle is first discussed as the physical basis for
the existence of computational methods scaling linearly with the number of atoms. This …