Numerical Methods for Quantum Molecular Dynamics

Project funded by Swedish Research Council (Project grant), grant 2009-05822_VR. Participating organisations named by the source: Stockholm University. Funded amount: SEK 1,500,000, as stated by the source. Runs 2010-01-01 to 2012-12-31. Keywords: Oklassificerat, Unclassified. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-12-06); national funding data, not CORDIS. Abstract given by the source: The overall goal for this project is to develop and analyze new accurate, efficient and flexible numerical techniques, implemented on high-performance parallel computers, for solving the time-dependent Schrödinger equation (TDSE) and the MCTDH reduced model describing molecular systems with several coupled electronic states and many degrees of freedom. Four research topics are considered: 1. Development and analysis of new highly accurate finite difference schemes, optimized for solving TDSE problems to a given accuracy with minimal computational effort. 2. Development of an adaptive mesh refinement code for TDSE problems, optimized for massively parallel computers with multicore processors. 3. Further development of the methods and implementation in 1 and 2 for use in the MCTDH method. 4. Analysis and numerical examination of the errors introduced by QMD modeling approaches.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Swedish Research Council. Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: Project funded by Swedish Research Council, SEK 1,500,000, 2010-2012. Aims to develop numerical techniques for solving the time-dependent Schrödinger equation and MCTDH model for molecular systems. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.