TY  - BOOK
AU  - Zuehlsdorff,Tim Joachim
ED  - SpringerLink (Online service)
TI  - Computing the Optical Properties of Large Systems
T2  - Springer Theses, Recognizing Outstanding Ph.D. Research,
SN  - 9783319197708
AV  - QC1-999 
U1  - 530.1 23
PY  - 2015///
CY  - Cham
PB  - Springer International Publishing, Imprint: Springer
KW  - physics
KW  - Atomic structure
KW  - Molecular structure
KW  - Spectra
KW  - Solid State Physics
KW  - Physics
KW  - Numerical and Computational Physics
KW  - Atomic/Molecular Structure and Spectra
N1  - Introduction -- Theoretical background: Prerequisites -- Approximations to the ground state -- Approximations to excited states -- The ONETEP code -- Linear-scaling TDDFT in ONETEP -- Linear-scaling TDDFT within the PAW formalism -- Subsystem TDDFT -- Large-scale applications -- Conclusion and future work
N2  - 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. 
UR  - http://dx.doi.org/10.1007/978-3-319-19770-8
ER  -