Full configuration interaction (FCI) can provide an exact molecular ground-state energy
within a given basis set and serve as a benchmark for approximate methods in quantum …

Projection-based quantum embedding methodologies provide a framework for performing
wave function-in-density functional theory (WF-in-DFT) calculations. The total WF-in-DFT …

Orbital invariant position space techniques are used to show a theoretical link between the
conventional concept of bond order and the energetics of chemical interactions. Taking …

We apply several modern quantum chemical topology (QCT) tools to explore the chemical
bonding in well established beryllium bonds. By using the interacting quantum atoms (IQA) …

We discuss an intra‐and interatomic partition of the electron correlation energy (Ecorr) within
the interacting quantum atoms (IQA) approach at the accurate coupled cluster level with …

An electron counting technique that easily provides Lewis structures from real space
analyses of general wavefunctions is proposed. We base our approach on reformulating the …

The Variational Quantum Eigensolver (VQE) is one the most perspective algorithms for
simulation of quantum many body physics that have recently attached a lot of attention and …