Transition metal chemistry is a challenging playground for quantum chemical methods
owing to the simultaneous presence of static and dynamic electron correlation effects in …

Molecules containing 3d transition metals (TMs) are usually associated with versatile
reactivity, partly due to their complicated electronic structures involving multiple close‐lying …

The implementation of multireference configuration interaction (MRCI) methods in quantum
systems with large active spaces is hindered by the expansion of configuration bases or the …

We have calculated state-averaged complete-active-space self-consistent-field (SA-
CASSCF), multiconfiguration pair-density functional theory (MC-PDFT), hybrid MC-PDFT …

A factorization of the matrix elements of the Dyall Hamiltonian in N-electron valence state
perturbation theory allowing their evaluation with a computational effort comparable to the …

We explore different ways of incorporating accurate trial wave functions into free projection
auxiliary-field quantum Monte Carlo (fp-AFQMC). States employed include coupled-cluster …

The quantum chemical version of the density matrix renormalization group (DMRG) method
has established itself as one of the methods of choice for calculations of strongly correlated …

The selection of an adequate set of active orbitals for modeling strongly correlated electronic
states is difficult to automate because it is highly dependent on the states and molecule of …

Quantum Monte Carlo (QMC) methods are powerful approaches for solving electronic
structure problems. Although they often provide high-accuracy solutions, the precision of …

Strong electron correlation can be captured with multireference wave function methods, but
an accurate description of the electronic structure requires accounting for the dynamic …