Accelerating GW-Based Energy Level Alignment Calculations for Molecule–Metal Interfaces Using a Substrate Screening Approach-Reference-Cited by-同舟云学术

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Accelerating GW-Based Energy Level Alignment Calculations for Molecule–Metal Interfaces Using a Substrate Screening Approach

Published:2019-06-13 Issue:7 Volume:15 Page:4218-4227
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Liu Zhen-Fei¹²^ORCID,da Jornada Felipe H.²³,Louie Steven G.²³^ORCID,Neaton Jeffrey B.¹²⁴

Affiliation:

1. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

2. Department of Physics, University of California, Berkeley, California 94720, United States

3. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

4. Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720, United States

Funder

Office of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00326

Reference62 articles.

1. The Molecule-Metal Interface

2. Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance

3. Molecular level alignment at organic semiconductor-metal interfaces

4. Level Alignment of a Prototypical Photocatalytic System: Methanol on TiO2(110)

5. Thermoelectricity at the gate

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