Reliability of quantum-chemical calculations based upon the density functional theory and
its 1-matrix counterpart hinges upon minimizing the extent of empirical parameterization in …

The interplay between electron interaction and geometry in a molecular system can lead to
rather paradoxical situations. The prime example is the dissociation limit of the hydrogen …

It is the ultimate goal of this work to foster synergy between quantum chemistry and the
flourishing field of quantum information theory. For this, we first translate quantum …

In this article, I will discuss the overlap between the concept of Shannon entropy and the
concept of electronic correlation. Quantum Monte Carlo numerical results for the uniform …

Hartree--Fock theory in quantum mechanics is reviewed, from the proposal of the Hartree--
Fock approximation right after quantum mechanics was formulated to its applications in …

We introduce the map of dynamics of quantum Bose gases into dynamics of quasifree
states, which we call the “nonlinear quasifree approximation”. We use this map to derive the …

Abstract Motivated by the Penrose–Onsager criterion for Bose–Einstein condensation we
propose a functional theory for targeting low-lying excitation energies of bosonic quantum …

We introduce a well-defined and unbiased measure of the strength of correlations in
quantum many-particle systems which is based on the relative von Neumann entropy …

In this paper, we formulate and analyze the multi-configuration time-dependent Hartree–
Fock (MCTDHF) equations for molecular systems with pairwise interaction. This set of …

The role of the generalized Pauli constraints (GPCs) in higher spatial dimensions and by
incorporating spin degrees of freedom is systematically explored for a system of interacting …