Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …

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

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

block2 is an open source framework to implement and perform density matrix
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …

The variational quantum eigensolver (VQE) algorithm combines the ability of quantum
computers to efficiently compute expectation values with a classical optimization routine in …

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 …

Renormalization group theory of tensor network states provides a powerful tool for studying
quantum many-body problems and a new paradigm for understanding entangled structures …

We report cutting edge performance results on a single node hybrid CPU-multi-GPU
implementation of the spin adapted ab initio Density Matrix Renormalization Group (DMRG) …

Photoexcited triplet states play a crucial role in photochemical mechanisms: long known to
be of paramount importance in the study of photosynthetic reaction centres, they have more …

The emerging field of polaritonic chemistry explores the behavior of molecules under strong
coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for …