# Non-Markovian Quantum State Diffusion for temperature-dependent linear spectra of light harvesting aggregates

## Abstract

Non-Markovian Quantum State Diffusion (NMQSD) has turned out to be an efficient method to calculate excitonic properties of aggregates composed of organic chromophores, taking into account the coupling of electronic transitions to vibrational modes of the chromophores. NMQSD is an open quantum system approach that incorporates environmental degrees of freedom (the vibrations in our case) in a stochastic way. We show in this paper that for linear optical spectra (absorption, circular dichroism), no stochastics is needed, even for finite temperatures. Thus, the spectra can be obtained by propagating a single trajectory. To this end, we map a finite temperature environment to the zero temperature case using the so-called thermofield method. The resulting equations can then be solved efficiently by standard integrators.

- Authors:

- Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Str. 38, D-01187 Dresden (Germany)
- Institut für Theoretische Physik, Technische Universität Dresden, D-01062 Dresden (Germany)

- Publication Date:

- OSTI Identifier:
- 22416005

- Resource Type:
- Journal Article

- Resource Relation:
- Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABSORPTION SPECTRA; COUPLING; DEGREES OF FREEDOM; DICHROISM; DIFFUSION; EXCITONS; MARKOV PROCESS; QUANTUM STATES; QUANTUM SYSTEMS; STANDARDS; TEMPERATURE DEPENDENCE; TRAJECTORIES; VISIBLE RADIATION

### Citation Formats

```
Ritschel, Gerhard, Möbius, Sebastian, Eisfeld, Alexander, E-mail: eisfeld@mpipks-dresden.mpg.de, Suess, Daniel, and Strunz, Walter T.
```*Non-Markovian Quantum State Diffusion for temperature-dependent linear spectra of light harvesting aggregates*. United States: N. p., 2015.
Web. doi:10.1063/1.4905327.

```
Ritschel, Gerhard, Möbius, Sebastian, Eisfeld, Alexander, E-mail: eisfeld@mpipks-dresden.mpg.de, Suess, Daniel, & Strunz, Walter T.
```*Non-Markovian Quantum State Diffusion for temperature-dependent linear spectra of light harvesting aggregates*. United States. doi:10.1063/1.4905327.

```
Ritschel, Gerhard, Möbius, Sebastian, Eisfeld, Alexander, E-mail: eisfeld@mpipks-dresden.mpg.de, Suess, Daniel, and Strunz, Walter T. Wed .
"Non-Markovian Quantum State Diffusion for temperature-dependent linear spectra of light harvesting aggregates". United States.
doi:10.1063/1.4905327.
```

```
@article{osti_22416005,
```

title = {Non-Markovian Quantum State Diffusion for temperature-dependent linear spectra of light harvesting aggregates},

author = {Ritschel, Gerhard and Möbius, Sebastian and Eisfeld, Alexander, E-mail: eisfeld@mpipks-dresden.mpg.de and Suess, Daniel and Strunz, Walter T.},

abstractNote = {Non-Markovian Quantum State Diffusion (NMQSD) has turned out to be an efficient method to calculate excitonic properties of aggregates composed of organic chromophores, taking into account the coupling of electronic transitions to vibrational modes of the chromophores. NMQSD is an open quantum system approach that incorporates environmental degrees of freedom (the vibrations in our case) in a stochastic way. We show in this paper that for linear optical spectra (absorption, circular dichroism), no stochastics is needed, even for finite temperatures. Thus, the spectra can be obtained by propagating a single trajectory. To this end, we map a finite temperature environment to the zero temperature case using the so-called thermofield method. The resulting equations can then be solved efficiently by standard integrators.},

doi = {10.1063/1.4905327},

journal = {Journal of Chemical Physics},

number = 3,

volume = 142,

place = {United States},

year = {Wed Jan 21 00:00:00 EST 2015},

month = {Wed Jan 21 00:00:00 EST 2015}

}