Computing the Optical Properties of Large Systems

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...

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Tác giả chính: Zuehlsdorff, Tim
Định dạng: Sách
Ngôn ngữ:English
Được phát hành: Springer 2016
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Truy cập trực tuyến:https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/59828
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spelling oai:scholar.dlu.edu.vn:DLU123456789-598282023-11-11T06:53:18Z Computing the Optical Properties of Large Systems Zuehlsdorff, Tim Theoretical Physical Chemistry Science Density functionals 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. 2016-03-15T07:14:13Z 2016-03-15T07:14:13Z 2015 Book 978-3-319-19770-8 978-3-319-19769-2 https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/59828 en application/pdf Springer
institution Thư viện Trường Đại học Đà Lạt
collection Thư viện số
language English
topic Theoretical
Physical
Chemistry
Science
Density functionals
spellingShingle Theoretical
Physical
Chemistry
Science
Density functionals
Zuehlsdorff, Tim
Computing the Optical Properties of Large Systems
description 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.
format Book
author Zuehlsdorff, Tim
author_facet Zuehlsdorff, Tim
author_sort Zuehlsdorff, Tim
title Computing the Optical Properties of Large Systems
title_short Computing the Optical Properties of Large Systems
title_full Computing the Optical Properties of Large Systems
title_fullStr Computing the Optical Properties of Large Systems
title_full_unstemmed Computing the Optical Properties of Large Systems
title_sort computing the optical properties of large systems
publisher Springer
publishDate 2016
url https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/59828
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