Dr. Joachim Paier
Profil
Zusammenfassung
Dr. Joachim Paier entwickelt und wendet computergestützte Methoden der Quantenchemie an, um Eigenschaften von Festkörpern, Oberflächen und Defekten vorherzusagen. Sein Schwerpunkt liegt auf der Verbesserung von Dichtefunktionaltheorie-Funktionalen, insbesondere Hybrid-Funktionalen, um realistische Vorhersagen für Materialien wie Oxide, Halbleiter und Katalysatoren zu treffen. Diese Expertise ermöglicht es, Materialeigenschaften am Computer zu optimieren, bevor experimentelle Entwicklung beginnt.
Skills
Stammdaten
Identität, Organisation und Kontakt aus HU-FIS.
Forschungsthemen2
Dichtefunktionaltheorie-Studien zur Aktivierung von CO2 an Spinell-Oxidoberflächen
Quelle ↗Förderer: DFG Sachbeihilfe Zeitraum: 07/2019 - 12/2021 Projektleitung: Dr. Joachim Paier
SFB 1109/2: Wechselwirkung zwischen Wasser und Metalloxidoberflächen: Computergestützte Studien an Dünnschichtmodellen (TP C 02)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 01/2018 - 12/2018 Projektleitung: Dr. Joachim Paier
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Publikationen25
Top 25 nach Zitationen — Quelle: OpenAlex (BAAI/bge-m3 embedded für Matching).
The Journal of Chemical Physics · 2417 Zitationen · DOI
Hybrid Fock exchange/density functional theory functionals have shown to be very successful in describing a wide range of molecular properties. For periodic systems, however, the long-range nature of the Fock exchange interaction and the resultant large computational requirements present a major drawback. This is especially true for metallic systems, which require a dense Brillouin zone sampling. Recently, a new hybrid functional [HSE03, J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)] that addresses this problem within the context of methods that evaluate the Fock exchange in real space was introduced. We discuss the advantages the HSE03 functional brings to methods that rely on a reciprocal space description of the Fock exchange interaction, e.g., all methods that use plane wave basis sets. Furthermore, we present a detailed comparison of the performance of the HSE03 and PBE0 functionals for a set of archetypical solid state systems by calculating lattice parameters, bulk moduli, heats of formation, and band gaps. The results indicate that the hybrid functionals indeed often improve the description of these properties, but in several cases the results are not yet on par with standard gradient corrected functionals. This concerns in particular metallic systems for which the bandwidth and exchange splitting are seriously overestimated.
Chemical Reviews · 1053 Zitationen · DOI
ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTOxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to ExperimentJoachim Paier, Christopher Penschke, and Joachim Sauer*View Author Information Institut für Chemie, Humboldt Universität, 10099 Berlin, Germany*E-mail: [email protected]Cite this: Chem. Rev. 2013, 113, 6, 3949–3985Publication Date (Web):May 7, 2013Publication History Received14 December 2012Published online7 May 2013Published inissue 12 June 2013https://pubs.acs.org/doi/10.1021/cr3004949https://doi.org/10.1021/cr3004949review-articleACS PublicationsCopyright © 2013 American Chemical SocietyRequest reuse permissionsArticle Views15497Altmetric-Citations856LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Defects,Defects in solids,Energy,Gold,Oxides Get e-Alerts
The Journal of Chemical Physics · 1026 Zitationen · DOI
Present local and semilocal functionals show significant errors, for instance, in the energetics of small molecules and in the description of band gaps. One possible solution to these problems is the introduction of exact exchange and hybrid functionals. A plane-wave-based algorithm was implemented in VASP (Vienna ab-initio simulation package) to allow for the calculation of the exact exchange. To systematically assess the precision of the present implementation, calculations for the 55 molecules of the G2-1 quantum chemical test set were performed applying the PBE and PBE0 functionals. Excellent agreement for both atomization energies and geometries compared with the results obtained by GAUSSIAN 03 calculations using large basis sets (augmented correlation consistent polarized valence quadruple zeta for the geometry optimization and augmented correlation-consistent polarized valence quintuple zeta for the energy calculations) was found. The mean absolute error for atomization energies between VASP and the experiment is 8.6 and 3.7 kcalmol, as calculated with the PBE and PBE0 functionals, respectively. The mean deviations between VASP and GAUSSIAN are 0.46 and 0.49 kcalmol for the PBE and PBE0 functionals, respectively.
Kooperationen0
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