Reducing the complexity of sum-of-products potential energy surfaces for efficient MCTDH calculations
Year: 2026
Type: article
Abstract: O, respectively. These reductions translate into substantially lower memory requirements and shorter compilation and propagation times. In every case, vibrational energy levels computed with the factorized PES are in excellent agreement with those obtained from the original SOP representation, demonstrating that the factorization preserves the accuracy of quantum-dynamics calculations while markedly improving computational efficiency. The proposed strategy provides a general and efficient framework for extending MCTDH calculations to increasingly complex molecular systems.
DOI: 10.1039/d6cp02864k
Institutions: Scuola Normale Superiore, University of Rwanda, ICTP - East Africa Institute for Fundamental Research, Centre National de la Recherche Scientifique, Université Paris Cité, Laboratoire Interuniversitaire des Systèmes Atmosphériques, Scuola Superiore Meridionale, Laboratoire Interdisciplinaire Carnot de Bourgogne, Université Bourgogne Europe, Haverford College
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7204108946