Large-Scale Quantum Chemistry: A Practical Guide for Electronic Structure Calculations (Hardcover)

Why Bigger is Better
The role of modem computer architecture
The convergence of theory and experiment: the mesoscopic world
Quantum effects in biology
Qualitative versus Quantitative Descriptions
A Brief Review of Quantum Chemistry
Rartree-Fock Theory
Density Functional Theory
Semi-empirical Quantum Chemistry
Fragment-based Methods
Linear-Scaling Methods
The ONIOM Method
Local Orbitals versus Canonical Orbitals
Plane Wave Approximations
NBO Analysis
A Primer on Condensed Matter Physics
Solvent Effects in Electronic Structure Calculations
Density of States
The Kronig-Penney Model
Semiconductors
The Tight-Binding Model
Band Structure
Electronic Structure for Nucleic Acid Systems
Starting Small: Early Studies of DNA Bases
Large-scale Calculations of Electronic Structure
Convergence Issues
Linear Scaling Approximations
Fragment Based Treatments
Case Study: Ecteinascidin 743
Electronic Structure for Amino Acid Systems
Why Proteins Differ from DNA: An Electronic Structure Perspective
Taking a Big Bite
Convergence Characteristics
Comparison of Linear Scaling and FMO Methods
Case Study: Dihydropteroate Synthase
Electronic Structure for Semiconductor Systems
Periodic Treatments
Can we get Band Structure Directly?
What do we lose in the approximations
Case Study: Amorphous Silicon Dioxide
General Considerations
Asking the Right Questions
What Do We Lose With Approximate Methods
Is Bigger Always Better?
How Large Can We Go?