Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

One of the key challenges of quantum-chemical multi-configuration methods is the necessity
to manually select orbitals for the active space. This selection requires both expertise and …

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a
wide variety of interesting problems in quantum chemistry. Here, we examine the density …

The treatment of high‐dimensional problems such as the Schrödinger equation can be
approached by concepts of tensor product approximation. We present general techniques …

During the past 15 years, the density matrix renormalization group (DMRG) has become
increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz …

Molecular biology and biochemistry interpret microscopic processes in the living world in
terms of molecular structures and their interactions, which are quantum mechanical by their …

We use the recently developed Heat-bath Configuration Interaction (HCI) algorithm as an
efficient active space solver to perform multiconfiguration self-consistent field calculations …

We describe how to efficiently construct the quantum chemical Hamiltonian operator in
matrix product form. We present its implementation as a density matrix renormalization …