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Péter Szalay

Szalay

Born June 17, 1962 in Szentes, Hungary.

Professor of Chemistry, Institute of Chemistry, ELTE Eötvös Loránd University, Budapest, Hungary

Email:szalay@chem.elte.hu
Web: external link

Elected member of the International Academy of Quantum Molecular Science, 2019; Elected member of the European Academy of Sciences and Arts, 2019; Széchenyi Prize of the Hungarian State (shared with G. Fogarasi and A.G. Császár), 2017

Author of:

Over 110 papers in international journals with more than 6500 independent citations and two book chapters as well as an edited book. Hirsch index: 42 (according to WoS). One of the principal developers of the COLUMBUS and CFOUR program packages.

Important Contributions:

  • Method development: Multireference Averaged Quadratic Coupled Cluster (MR-AQCC) method, a Coupled Cluster based modification of MR-CISD which allows the nearly size extensive treatment of real multireference problems. Analytic derivative techniques for MR-CISD, for the TD-CC and other MR-CC methods, as well as analytic second derivatives for UHF-CCSD(T) technique. Spin-restricted coupled cluster theory for ground and excited states. Analytic techniques for high-level post Born-Oppenheimer quantities.
  • Application in spectroscopy: Resonance model for formamide, Renner-Teller effect in ketenyl and tioketenyl radicals, tautomers of cytosine and their excited states, excited states of DNA building blocks, hydration of cytosine, potential energy surface of ozone.