Combining wavefunction frozen-density embedding with one-dimensional periodicity
Author:
Affiliation:
1. Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), P.O. Box 3630, 76021 Karlsruhe, Germany
2. Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany
Funder
Deutsche Forschungsgemeinschaft
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0041501
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1. Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors
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3. The Periodic Hartree-Fock Method and Its Implementation in the Crystal Code
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5. Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
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