SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 3: Development of Computational Methods: Evaporation, Growth and Oxidation – Density Functional, Tight Binding

MM 3.8: Vortrag

Montag, 27. März 2023, 12:15–12:30, SCH A 251

Coupling Many Body Perturbation Theory (MBPT) with Polarizable Continuum Models (PCM) — •Pino D'Amico¹, Dario A. Leon Valido², Margherita Marsili³, Daniele Varsano¹, Stefano Corni⁴, and Andrea Ferretti¹ — ¹S3 Center, Istituto Nanoscienze CNR, Modena, Italy — ²Dpt. REALTEK, Norw. Univ of Life Sci., Ås, Norway — ³Dpt. di Fisica e Astronomia, Univ. di Bologna, Italy — ⁴Dpt. di Scienze Chimiche, Univ. di Padova, Italy

The theoretical description of quantum systems embedded in external environments represents a challenge for the application of MBPT approaches to the study of the electronic excitations. Different level of accuracy can be used to treat the actual system, for which a quantum mechanical description is employed, and its sorrounding environment, that can be approximated through a simplified quantum model, a molecular mechanical approach, or a continuum model. We will present a theoretical framework in which a MBPT treatment of the quantum system (eg at the level of GW and BSE) is coupled to a PCM description of its sorrounding environment. The formalism has been implemented within the YAMBO code[1], based on plane-waves and pseudopotentials, by exploiting the ENVIRON package[2] coupled to the Quantum ESPRESSO suite[3]. Preliminary results of the newly developed methodology will be presented, focusing on selected molecules and two-dimensional materials in water. [1] D. Sangalli et al., J.of Phys.:Cond.Mat. 31, 325902 (19).[2] O. Andreussi et al., J.Chem.Phys. 136, 064102 (12).[3] P. Giannozzi et al., J.Phys.:Cond.Mat. 29, 465901 (17).