New efficient computational methods for extended molecules with strongly correlated electrons

Grant Agency
J. Heyrovský Institute of Physical Chemistry of the CAS, v. v. i.
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The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method which can treat large active spaces and capture the major part of strong (static) correlation. The missing dynamical electron correlation, however, might be very important, sometimes even necessary for qualitatively correct results. In this project, we would like to add the missing dynamical correlation on top of DMRG by means of the recently developed adiabatic connection techniques, which are especially suitable for large-active-space reference wave functions. Moreover, we would like to exploit the intrinsic locality of molecular interactions and embed computationally demanding DMRG calculations in less-costly density functional theory (DFT) environment in order to treat extended strongly correlated systems, which are currently intractable.

RNDr. Veis Libor Ph.D.

libor.veis at
+420 26605 3276