Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems

by David D. O'Regan

Book Overview

Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost.
However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in 'beyond DFT' methods. The widely used DFT+U technique, in particular, involves the addition of...

• Format: Paperback
• Language: English
• ISBN: 3642269737
• ISBN13: 9783642269738
• Release Date: November 2013
• Publisher: Springer
• Length: 216 Pages
• Weight: 0.73 lbs.
• Dimensions: 0.5" x 6.1" x 9.2"