Computing the Optical Properties of Large Systems

Tim Joachim Zuehlsdorff

ISBN 10: 331919769X / ISBN 13: 9783319197692

Published by Springer International Publishing, Springer International Publishing, 2015

About this Item

Druck auf Anfrage Neuware - Printed after ordering - This work addresses the computation of excited-state properties of systems containing thousands of atoms. To achieve this, the author combines the linear response formulation of time-dependent density functional theory (TDDFT) with linear-scaling techniques known from ground-state density-functional theory. This extends the range of TDDFT, which on its own cannot tackle many of the large and interesting systems in materials science and computational biology. The strengths of the approach developed in this work are demonstrated on a number of problems involving large-scale systems, including exciton coupling in the Fenna-Matthews-Olson complex and the investigation of low-lying excitations in doped p-terphenyl organic crystals.

Seller Inventory # 9783319197692

Bibliographic Details

• Title: Computing the Optical Properties of Large Systems
• Publisher: Springer International Publishing, Springer International Publishing
• Publication Date: 2015
• Language: English
• ISBN 10: 331919769X
• ISBN 13: 9783319197692
• Binding: Buch
• Condition: Neu
• Dimensions: 241W x 160H x 17D millimeters 241 millimeters width by 160 millimeters height by 17 millimeters depth
• Weight: 477 grams

About this title

Synopsis

This work addresses the computation of excited-state properties of systems containing thousands of atoms. To achieve this, the author combines the linear response formulation of time-dependent density functional theory (TDDFT) with linear-scaling techniques known from ground-state density-functional theory. This extends the range of TDDFT, which on its own cannot tackle many of the large and interesting systems in materials science and computational biology. The strengths of the approach developed in this work are demonstrated on a number of problems involving large-scale systems, including exciton coupling in the Fenna-Matthews-Olson complex and the investigation of low-lying excitations in doped p-terphenyl organic crystals.