期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 14, 期 12, 页码 6269-6275出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00728
关键词
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资金
- MICCoM, the Computational Materials Sciences ProgramU.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division through Argonne National Laboratory [339 DE-AC02-06CH11357]
- DOE/BES [DE-FG02-06ER46262]
We report first-principles calculations of electronic gaps, lifetimes, and photoelectron spectra of a series of molecules, performed by efficiently combining the computation of electron-electron and electron-phonon self-energies. The dielectric matrix is represented in terms of dielectric eigenpotentials, utilized for both the calculation of G(0)W(0) quasi-particle energies and the diagonalization of the dynamical matrix; virtual electronic states are never explicitly computed and all self-energies are evaluated over the full frequency spectrum. Our formulation enables electronic structure calculations at the many-body perturbation theory level, inclusive of electron-phonon coupling, for systems with hundreds of electrons.
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