NEWQUANTUM
Development of multi-level electron correlation methods in quantum chemistry
| Coordinatore | NORGES TEKNISK-NATURVITENSKAPELIGEUNIVERSITET NTNU
Organization address
address: HOGSKOLERINGEN 1 contact info |
| Nazionalità Coordinatore | Norway [NO] |
| Totale costo | 398˙465 € |
| EC contributo | 398˙465 € |
| Programma | FP7-PEOPLE
Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) |
| Code Call | FP7-PEOPLE-2013-IOF |
| Funding Scheme | MC-IOF |
| Anno di inizio | 2014 |
| Periodo (anno-mese-giorno) | 2014-06-01 - 2017-05-31 |
Partecipanti
| # | ||||
|---|---|---|---|---|
| 1 |
NORGES TEKNISK-NATURVITENSKAPELIGEUNIVERSITET NTNU
Organization address
address: HOGSKOLERINGEN 1 contact info |
NO (TRONDHEIM) | coordinator | 398˙465.40 |
Mappa
Word cloud
Esplora la "nuvola delle parole (Word Cloud) per avere un'idea di massima del progetto.
Obiettivo del progetto (Objective)
'Electronic structure methods are important tools used to understand, study and predict the behavior of molecular systems. Advancement of these methods is the main objective of this proposal. The applicability of accurate electron correlation methods is limited by the steep increase in the computational cost when the size of the molecular system is increased.
In this project a new approach is proposed where the computational cost of the electron correlation part becomes constant with the size of the molecular system. This is obtained using multi-level methods where different levels of theory can be applied to different parts of the system. In this way, the calculation of the total wave function is avoided and only the part relevant for a local molecular property is determined. The methods are said to have size-intensive complexity.
The multi-level approach will be developed in many directions. For single molecules I will develop coupled cluster wave function and response methods, together with multi-configurational self-consistent field methods using density matrix renormalization group theory. The multi-level approach will also be developed for systems with periodic boundary conditions.
The developed methods will be used to simulate chiroptical properties of molecules and study the dynamics of excited states for molecules with biological interest. The multi-level methods will also be used to simulate solvent effects on molecular properties.'