| 000 | 02929nam a22005055i 4500 | ||
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| 001 | vtls000560155 | ||
| 003 | RU-ToGU | ||
| 005 | 20210922090130.0 | ||
| 007 | cr nn 008mamaa | ||
| 008 | 170212s2015 gw | s |||| 0|eng d | ||
| 020 |
_a9783319197708 _9978-3-319-19770-8 |
||
| 024 | 7 |
_a10.1007/978-3-319-19770-8 _2doi |
|
| 035 | _ato000560155 | ||
| 040 |
_aSpringer _cSpringer _dRU-ToGU |
||
| 050 | 4 | _aQC1-999 | |
| 072 | 7 |
_aPHU _2bicssc |
|
| 072 | 7 |
_aSCI040000 _2bisacsh |
|
| 082 | 0 | 4 |
_a530.1 _223 |
| 100 | 1 |
_aZuehlsdorff, Tim Joachim. _eauthor. _9467027 |
|
| 245 | 1 | 0 |
_aComputing the Optical Properties of Large Systems _helectronic resource _cby Tim Joachim Zuehlsdorff. |
| 260 |
_aCham : _bSpringer International Publishing : _bImprint: Springer, _c2015. |
||
| 300 |
_aXIV, 188 p. 31 illus., 14 illus. in color. _bonline resource. |
||
| 336 |
_atext _btxt _2rdacontent |
||
| 337 |
_acomputer _bc _2rdamedia |
||
| 338 |
_aonline resource _bcr _2rdacarrier |
||
| 490 | 1 |
_aSpringer Theses, Recognizing Outstanding Ph.D. Research, _x2190-5053 |
|
| 505 | 0 | _aIntroduction -- 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. | |
| 520 | _aThis 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. . | ||
| 650 | 0 |
_aphysics. _9566227 |
|
| 650 | 0 |
_aAtomic structure. _9463016 |
|
| 650 | 0 |
_aMolecular structure. _9304018 |
|
| 650 | 0 |
_aSpectra. _9463017 |
|
| 650 | 0 |
_aSolid State Physics. _9369044 |
|
| 650 | 1 | 4 |
_aPhysics. _9566228 |
| 650 | 2 | 4 |
_aNumerical and Computational Physics. _9410438 |
| 650 | 2 | 4 |
_aSolid State Physics. _9369044 |
| 650 | 2 | 4 |
_aAtomic/Molecular Structure and Spectra. _9410440 |
| 710 | 2 |
_aSpringerLink (Online service) _9143950 |
|
| 773 | 0 | _tSpringer eBooks | |
| 830 | 0 |
_aSpringer Theses, Recognizing Outstanding Ph.D. Research, _9567110 |
|
| 856 | 4 | 0 | _uhttp://dx.doi.org/10.1007/978-3-319-19770-8 |
| 912 | _aZDB-2-PHA | ||
| 999 | _c414895 | ||