NEWQUANTUM · Development of multi-level electron correlation methods in quantum chemistry
FP7 — People (Marie Curie Actions)
- Duration
- 2014-06-01 → 2017-05-31
- EU contribution
- €398,465
- Participants
- 1
- Scheme
- MC-IOF
Lines connect the coordinator with its partners.
Results in brief
Development of multi-level electron correlation methods in quantum chemistry
The project NEWQUANTUM has in all aspects been highly successful. The project has made a reorientation of my research possible and this in turn has lead to high productivity and innovative research. The training I have received during my collaborations with experimentalists and theoreticians will be invaluable to my future academic career. The support provide by Stanford University, NTNU and The Norwegian Research Council has been second to none. In the beginning of the project I set out to improve the application range of quantum chemistry methods using multi-level techniques. During the last three years, I have together with my collaborators succeeded in developing several new approaches and they appear very promising. These developments have focused on Hartree-Fock and coupled cluster theories, with emphasis on response properties. Shortly after arriving at Stanford University, the first period of the project, I got involved in a collaboration with the experimental group lead by Prof. Markus Gühr, on the excited state dynamics of thymine. This collaboration has spurred many development project in coupled cluster theory for X-ray phenomena. The results of the collaboration has been published in Nature Communications and SLAC published in this connection the following press release: https://www6.slac.stanford.edu/news/2017-06-22-single-electrons-tiny-leap-sets-molecular-sunscreen-response.aspx During the thymine collaboration, we encountered some very fascinating conical intersections. A notorious case in coupled cluster theory is the inability to describe these phenomena. During the second period of the project at NTNU, we have made a concerted effort to resolve this long-standing problem. I'm please that we now have resolved the problem and can submit our findings for publication.
Data: CORDIS, © European Union
Project 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.
Original text from CORDIS.
Participants
- NORGES TEKNISK-NATURVITENSKAPELIGE UNIVERSITET NTNU · TrondheimCoordinatorNorway
Links
Data: CORDIS, © European Union