Webpages tagged with «response theory»

In a project led by Jonas Mikkelsen and Frank Jensen at Aarhus University in Denmark, Simen Reine and Thomas Bondo Pedersen have published a new paper on the decomposition of molecular polarizabilities from coupled-cluster and MCSCF theory into atomic charge flow and induced dipole contributions. The results may support improved parameterizations of polarizable force fields for molecular dynamics simulations.

A unified framework, SymResponse, has been developed as a versatile tool to aid the implementation of response theory for different electronic-structure models.

Magnus Ringholm and Prof. Patrick Norman (KTH Royal Institute of Technology) have published a paper about response theory in a Liouville-space framework for SCF non-eigenstates of the unperturbed Hamiltonian.

PhD student Jonas E. S. Mikkelsen will be working  on the decomposition of molecular polarizability into atomic charge flow and induced dipole contributions.

A new series of meetings: the Scandinavian Community for Quantum Chemistry (SCQC), was kicked off at the University of Southern Denmark in Odense. The meeting brought together about 50 quantum chemists from Scandinavia and Finland and four Hylleraas members gave presentations.