# A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations

## Abstract

We present a new non-perturbative method to calculate the charge carrier mobility using the imaginary time path integral approach, which is based on the Kubo formula for the conductivity, and a saddle point approximation to perform the analytic continuation. The new method is first tested using a benchmark calculation from the numerical exact hierarchical equations of motion method. Imaginary time path integral Monte Carlo simulations are then performed to explore the temperature dependence of charge carrier delocalization and mobility in organic molecular crystals (OMCs) within the Holstein and Holstein-Peierls models. The effects of nonlocal electron-phonon interaction on mobility in different charge transport regimes are also investigated.

- Authors:

- Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190 (China)

- Publication Date:

- OSTI Identifier:
- 22415732

- Resource Type:
- Journal Article

- Journal Name:
- Journal of Chemical Physics

- Additional Journal Information:
- Journal Volume: 142; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BENCHMARKS; CHARGE CARRIERS; CHARGE TRANSPORT; COMPUTERIZED SIMULATION; ELECTRON-PHONON COUPLING; EQUATIONS OF MOTION; KUBO FORMULA; MOBILITY; MOLECULAR CRYSTALS; MONTE CARLO METHOD; PATH INTEGRALS; TEMPERATURE DEPENDENCE

### Citation Formats

```
Song, Linze, and Shi, Qiang, E-mail: qshi@iccas.ac.cn.
```*A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations*. United States: N. p., 2015.
Web. doi:10.1063/1.4919061.

```
Song, Linze, & Shi, Qiang, E-mail: qshi@iccas.ac.cn.
```*A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations*. United States. doi:10.1063/1.4919061.

```
Song, Linze, and Shi, Qiang, E-mail: qshi@iccas.ac.cn. Thu .
"A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations". United States. doi:10.1063/1.4919061.
```

```
@article{osti_22415732,
```

title = {A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations},

author = {Song, Linze and Shi, Qiang, E-mail: qshi@iccas.ac.cn},

abstractNote = {We present a new non-perturbative method to calculate the charge carrier mobility using the imaginary time path integral approach, which is based on the Kubo formula for the conductivity, and a saddle point approximation to perform the analytic continuation. The new method is first tested using a benchmark calculation from the numerical exact hierarchical equations of motion method. Imaginary time path integral Monte Carlo simulations are then performed to explore the temperature dependence of charge carrier delocalization and mobility in organic molecular crystals (OMCs) within the Holstein and Holstein-Peierls models. The effects of nonlocal electron-phonon interaction on mobility in different charge transport regimes are also investigated.},

doi = {10.1063/1.4919061},

journal = {Journal of Chemical Physics},

issn = {0021-9606},

number = 17,

volume = 142,

place = {United States},

year = {2015},

month = {5}

}