Hardbound. The book aims to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale. The emphasis lays upon the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis.
Author(s): P.G. Ciarlet, J.L. Lions, C. Le Bris
Edition: Special
Publisher: Elsevier Science & Technology
Year: 2003
Language: English
Commentary: 34638
Pages: 910
Cover Page......Page 1
Title Page......Page 2
ISBN 0444512489......Page 3
General Preface......Page 4
Foreword......Page 6
Table of Contents (with page links)......Page 10
Volume X: Computational Chemistry......Page 12
Computational Quantum Chemistry: A Primer......Page 14
CONTENTS (with page links)......Page 16
CHAPTER I. The Basic Modelling......Page 18
CHAPTER II. Ground State Calculations......Page 88
CHAPTER III. The Condensed Phases......Page 194
CHAPTER IV. Quantum Chemistry and its Relation to Experiment......Page 216
CHAPTER V. The Time Dependent Models and their Discretization......Page 238
REFERENCES......Page 264
The Modeling and Simulation of the Liquid Phase......Page 282
CONTENTS (with page links)......Page 284
CHAPTER I. Introduction to Liquids......Page 286
CHAPTER II. Continuum Models......Page 298
CHAPTER III. Computer Sinmlations......Page 336
CHAPTER IV. Hybrid Methods......Page 344
CHAPTER V. Computing Properties......Page 352
CHAPTER Vl. Excited States......Page 378
REFERENCES......Page 382
An Introduction to First-Principles Simulations of Extended Systems......Page 388
Computational Approaches of Relativistic Models in Quantum Chemistry......Page 464
Quantum Monte Carlo Methods for the Solution of the Schroedinger Equation for Molecular Systems......Page 496
Linear Scaling Methods for the Solution of Schroedinger's Equation......Page 548
Finite Difference Methods for Ab Initio Electronic Structure and Quantum Transport Calculations of Nanostructures......Page 582
Using Real Space Pseudopotentials for the Electronic Structure Problem......Page 624
Scalable Multiresolution Algorithms for Classical and Quantum Molecular Dynamics Simulations of Nanosystems......Page 650
Simulating Chemical Reactions in Complex Systems......Page 678
Biomolecular Conformations Can Be Identified as Metastable Sets of Molecular Dynamics......Page 710
Theory of Intense Laser-Induced Molecular Dissociation: From Simulation to Control......Page 756
Numerical Methods for Molecular Time-Dependent Schroedinger Equations - Bridging the Perturbative to Nonperturbative Regime......Page 814
Control of Quantum Dynamics: Concepts, Procedures and Future Prospects......Page 844
B......Page 900
C......Page 901
E......Page 902
G......Page 903
J,K......Page 904
M......Page 905
P......Page 906
R......Page 907
S......Page 908
V......Page 909
W,Z......Page 910
