Quantum Mechanical Cluster Perturbation in Condensed Phases

Project funded by Independent Research Fund Denmark (DFF-Forskningsprojekt1), grant 3103-00261A. Participating organisations named by the source: KU University of Copenhagen. Runs n/a to 2026-08-31. Keywords: Electronic Structure, Quantum Mechanics, Condensed Phases. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-08-01); national funding data, not CORDIS. Abstract given by the source: Bølgefunktion baseret elektronisk strukturteori har udviklet sig omkring tre standardmodeller: konfiguration-interaktion (CI) teori, koblet klynge (CC) teori og Møller-Plesset (MP) perturbationsteori. Hver model har sine egne styrker og svagheder med hensyn til nøjagtighed og beregningseffektivitet. Til sidst har CC-modellerne udviklet sig til at blive de foretrukne metoder. Formålet med dette forslag er at udvikle en ny klasse af universelle bølgefunktionsmodeller – cluster perturbation (CP)-modellerne – hvor styrkerne af standard CC-, CI- og MP-modellerne kombineres for at opnå en enklere og mere effektiv beskrivelse af jord- og exciterede energier og molekylære egenskaber, end der kan opnås ved brug af standardmodellerne for for molekylære systemer i kondenserede faser og ved nanopartikler. Derved vil vi udvikle cluster perturbation (CPET) miljøteori. CPET-modellerne ved design har potentialet til at erstatte de nuværende avancerede modeller.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Independent Research Fund Denmark. Retrieved 2026-11-02. 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: The project "Quantum Mechanical Cluster Perturbation in Condensed Phases" is funded by the Independent Research Fund Denmark and involves KU University of Copenhagen. It aims to develop new cluster perturbation models for improved electronic structure calculations, running until August 31, 2026. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.