ELFT HÍRADÓ

[Szeminárium koordinátor <sem-admin AT szfki.hu>]

SZFI SeminarBarcza GergelyWigner RCP SZFIModeling correlated electronic 
systemsTuesday, 20 December 2022, 10:00, KFKI Campus, Bldg. 1, 2nd floor, 
Conference RoomCorrelation effects induced by interaction can be critical in 
the understanding of electronic systems. In this seminar, I give an overview 
of my recent research activities related to correlated effective models and 
ab initio systems. Furthermore, I discuss the restricted active space (RAS) 
method, which is designed to provide a balanced description of static and 
dynamical correlation effects of ab initio electronic systems. In the 
presented computational model, the strongly correlated orbitals are treated 
accurately, while the excitations for the weakly correlated orbitals are 
restricted. The density matrix renormalization method is capable of 
implementing straightforwardly the approach, which enables us to describe 
10-20 strongly correlated molecular orbitals embedded in the environment of 
100+ molecular orbitals. In addition, I demonstrate that the RAS method also 
provides an extrapolation scheme to estimate the exact energy. Join Zoom 
Meetinghttps://wigner-hu.zoom.us/j/85263089740?pwd=M2sveFV2S2l2c21FWGVmMXFhZlNGZz09Meeting
 ID: 852 6308 9740Passcode: 498532 Minden érdeklődőt szívesen látunk! - 
Everyone is welcome to attend.Attila Nagysem-admin AT szfki.hu