A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalisation methods for computing bound-state spectra. Application to HO2

Literature Information

Publication Date 2001-03-27
DOI 10.1039/B009949J
Impact Factor 3.676
Authors

F. Gatti, M. H. Beck, G. A. Worth, H.-D. Meyer


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Abstract

A hybrid approach of the multi-configuration time-dependent Hartree (MCTDH) and the filter-diagonalisation (FD) methods for computing bound-state spectra is applied to the study of the HO2 radical. We investigate the efficiency and accuracy of this approach for the case where the potential energy surface is not given as a sum of products of one-dimensional functions. As the MCTDH scheme requires such a product form in order to be efficient the potential energy surface was replaced by a potential fit of the required form. The performance of our approach is compared with that of the Lanczos algorithm.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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