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Updated: Aug 8, 2025

Data Acquisition Protocol for Determining Embedded Sensitivity Functions
Published on: April 20, 2016
Solving response expressions in the ADC/ISR framework
Maximilian Scheurer1, Antonia Papapostolou1, Thomas Fransson2
1Interdisciplinary Center for Scientific Computing, University of Heidelberg, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
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.
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