Berlin 2018 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 4: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials I (joint session O/MM/DS/TT/CPP)
DS 4.3: Vortrag
Montag, 12. März 2018, 11:00–11:15, HL 001
Koopmans-compliant functionals: A reliable and efficient tool for the prediction of spectroscopic quantities — •Nicola Colonna1, Ngoc Linh Nguyen1, Andrea Ferretti2, and Nicola Marzari1 — 1THEOS and MARVEL, EPFL, Lausanne, Switzerland — 2Centro S3, CNR-Istituto Nanoscienze, Modena, Italy
Commonly used approximate density functionals produce total energies that do not exhibit the expected piecewise-linear behavior as a function of the particle number, leading to a discrepancy between total and partial electron removal/addition energies and poor predictive capabilities of ionization potentials. Koopmans-compliant functionals enforce a generalized criterion of piecewise linearity in the energy of any approximate density functional with respect to the partial removal/addition of an electron - i.e., with respect to charged excitations - from/to any orbital of the system. When used to purify approximate density functionals, Koopmans' corrections lead to orbital-density dependent functionals and potentials that are able to deliver accurate spectroscopic properties. As an example, ionization potentials of a large set of molecules (the GW100 test set), photoemission spectra of organic donors and acceptors and band gaps of 35 semiconductors and insulators are presented, showing very good agreement with experiment or higher-order theories. Being this a functional framework, the straightforward advantages are that forces and other derivatives are also readily accessible, that the computational costs are much reduced, and the numerical parameters are those typical of DFT calculations.