| 书目名称 | Computing the Optical Properties of Large Systems |
| 编辑 | Tim Joachim Zuehlsdorff |
| 视频video | |
| 概述 | Nominated as an outstanding Ph.D. thesis by Imperial College London, UK.Presents a full introduction to density-functional theory (DFT) and time-dependent DFT with a special focus on standard algorith |
| 丛书名称 | Springer Theses |
| 图书封面 |  |
| 描述 | 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. |
| 出版日期 | Book 2015 |
| 关键词 | Density functional theory for computational biology; Electronic Properties of Organic Crystals; Electr |
| 版次 | 1 |
| doi | https://doi.org/10.1007/978-3-319-19770-8 |
| isbn_softcover | 978-3-319-37013-2 |
| isbn_ebook | 978-3-319-19770-8Series ISSN 2190-5053 Series E-ISSN 2190-5061 |
| issn_series | 2190-5053 |
| copyright | Springer International Publishing Switzerland 2015 |
发表于 2025-3-21 18:25:17
