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Efficient and Parallel Implementation of Real and Complex Response Functions Employing the Second-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.ORCID iD: 0000-0003-3992-043x
Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1191-4954
KTH, School of Electrical Engineering and Computer Science (EECS), Centres, Centre for High Performance Computing, PDC.ORCID iD: 0000-0001-6508-8355
2023 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 20, no 1, p. 103-113Article in journal (Refereed) Published
Abstract [en]

We present the implementation of an efficient matrix-folded formalism for the evaluation of complex response functions and the calculation of transition properties at the level of the second-order algebraic-diagrammatic construction (ADC(2)) scheme. The underlying algorithms, in combination with the adopted hybrid MPI/OpenMP parallelization strategy, enabled calculations of the UV/vis spectra of a guanine oligomer series ranging up to 1032 contracted basis functions, thereby utilizing vast computational resources from up to 32,768 CPU cores. Further analysis of the convergence behavior of the involved iterative subspace algorithms revealed the superiority of a frequency-separated treatment of response equations even for a large spectral window, including 101 frequencies. We demonstrate the applicability to general quantum mechanical operators by the first reported electronic circular dichroism spectrum calculated with a complex polarization propagator approach at the ADC(2) level of theory.

Place, publisher, year, edition, pages
American Chemical Society (ACS) , 2023. Vol. 20, no 1, p. 103-113
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-342465DOI: 10.1021/acs.jctc.3c01065ISI: 001139474200001PubMedID: 38117937Scopus ID: 2-s2.0-85181012222OAI: oai:DiVA.org:kth-342465DiVA, id: diva2:1830076
Note

QC 20240122

Available from: 2024-01-22 Created: 2024-01-22 Last updated: 2024-01-22Bibliographically approved

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Brand, ManuelNorman, PatrickLi, Xin

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