Comparing the Expense and Accuracy of Methods to Simulate Atomic Vibrations in Rubrene-Reference-Cited by-同舟云学术

Comparing the Expense and Accuracy of Methods to Simulate Atomic Vibrations in Rubrene

Published:2021-11-24 Issue:12 Volume:17 Page:7313-7320
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dettmann Makena A.¹^ORCID,Cavalcante Lucas S. R.¹,Magdaleno Corina¹,Masalkovaitė Karina¹,Vong Daniel¹^ORCID,Dull Jordan T.²,Rand Barry P.²^ORCID,Daemen Luke L.³,Goldman Nir¹⁴^ORCID,Faller Roland¹^ORCID,Moulé Adam J.¹

Affiliation:

1. University of California Davis, Davis, California 95616, United States

2. Department of Electrical Engineering, Princeton University, Princeton, New Jersey 08544, United States

3. Oak Ridge National Lab, Oak Ridge, Tennessee 37831, United States

4. Lawrence Livermore National Lab, Livermore, California 94550, United States

Funder

Basic Energy Sciences

Division of Electrical, Communications and Cyber Systems

Division of Chemical, Bioengineering, Environmental, and Transport Systems

Chemical Engineering Department, University of California

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00747

Reference63 articles.

1. The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials

2. Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures

3. Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals

4. Decoherence and energy relaxation in the quantum-classical dynamics for charge transport in organic semiconducting crystals: An instantaneous decoherence correction approach

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