Solving response expressions in the ADC/ISR framework

Maximilian Scheurer; Antonia Papapostolou; Thomas Fransson; Patrick Norman; Andreas Dreuw; Dirk R Rehn

doi:10.1063/5.0139721

Solving response expressions in the ADC/ISR framework

J Chem Phys. 2023 Feb 28;158(8):084105. doi: 10.1063/5.0139721.

Authors

Maximilian Scheurer¹, Antonia Papapostolou¹, Thomas Fransson², Patrick Norman³, Andreas Dreuw¹, Dirk R Rehn¹

Affiliations

¹ Interdisciplinary Center for Scientific Computing, University of Heidelberg, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
² Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, SE-10044 Stockholm, Sweden.
³ Division of Theoretical Chemistry and Biology, Royal Institute of Technology, SE-10044 Stockholm, Sweden.

PMID: 36859074
DOI: 10.1063/5.0139721

Abstract

We present an implementation for the calculation of molecular response properties using the algebraic-diagrammatic construction (ADC)/intermediate state representation approach. For the second-order ADC model [ADC(2)], a memory-efficient ansatz avoiding the storage of double excitation amplitudes is investigated. We compare the performance of different numerical algorithms for the solution of the underlying response equations for ADC(2) and show that our approach also strongly improves the convergence behavior for the investigated algorithms compared with the standard implementation. All routines are implemented in an open-source Python library.