Wave-packet multi-scale simulations based on a non-linear tight-binding Hamiltonian for carrier transport in π-conjugated polymers-Reference-Cited by-同舟云学术

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Wave-packet multi-scale simulations based on a non-linear tight-binding Hamiltonian for carrier transport in π-conjugated polymers

Published:2018 Issue:7 Volume:2 Page:1351-1359
ISSN:2052-1537
Container-title:Materials Chemistry Frontiers
language:en
Short-container-title:Mater. Chem. Front.

Author:

Tada Tomofumi¹²³⁴^ORCID

Affiliation:

1. Materials Research Center for Element Strategy

2. Tokyo Institute of Technology

3. Yokohama

4. Japan

Abstract

Multi-scale calculation based on DFT and Hückel for carrier mobility on 1 micro-meter wires reveals that localization can enhance the mobility.

Funder

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Materials Science

Link

http://pubs.rsc.org/en/content/articlepdf/2018/QM/C7QM00591A

Reference39 articles.

1. Wechselwirkung neutraler Atome und hom�opolare Bindung nach der Quantenmechanik

2. J. C. Slater , Quantum Theory of Molecules and Solids , McGraw-Hill Book Company , New York , 1963 , vol. 1

3. Quantentheoretische Beitr�ge zum Problem der aromatischen und unges�ttigten Verbindungen. III

4. New Developments in Molecular Orbital Theory

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1. A parallelizable energy-preserving integrator MB4 and its application to quantum-mechanical wavepacket dynamics;Japan Journal of Industrial and Applied Mathematics;2020-07-22

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