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Solving response expressions in the ADC/ISR framework. | LitMetric

Solving response expressions in the ADC/ISR framework.

J Chem Phys

Interdisciplinary Center for Scientific Computing, University of Heidelberg, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.

Published: February 2023

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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http://dx.doi.org/10.1063/5.0139721DOI Listing

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