The treatment of high-dimensional problems such as the Schr€ odinger equation can be approached by concepts of tensor product approximation. We present general techniques that can be used for the treatment of high-dimensional optimization tasks and time-dependent equations, and connect them to concepts already used in many-body quantum physics. Based on achievements from the past decade, entanglement-based methods-developed from different perspectives for different purposes in distinct communities already matured to provide a variety of tools-can be combined to attack highly challenging problems in quantum chemistry. The aim of the present paper is to give a pedagogical introduction to the theoretical background of this novel field and demonstrate the underlying benefits through numerical applications on a text book example. Among the various optimization tasks, we will discuss only those which are connected to a controlled manipulation of the entanglement which is in fact the key ingredient of the methods considered in the paper. The selected topics will be covered according to a series of lectures given on the topic "New wavefunction methods and entanglement optimizations in quantum

The main concern of this paper is how to define proper measures of multipartite entanglement for mixed quantum states. Since the structure of partial separability and multipartite entanglement is getting complicated if the number of subsystems exceeds two, one cannot expect the existence of an ultimate scalar entanglement measure, which grasps even a small part of the rich hierarchical structure of multipartite entanglement, and some higher-order structure characterizing that is needed. In this paper we make some steps in this direction.First, we reveal the lattice-theoretic structure of the partial separability classification, introduced earlier [Sz. Szalay and Z. Kökényesi, Phys. Rev. A 86, 032341 (2012)]. It turns out that, mathematically, the structure of the entanglement classes is the up-set lattice of the structure of the different kinds of partial separability, which is the down-set lattice of the lattice of the partitions of the subsystems. It also turns out that, physically, this structure is related to the LOCC convertibility: If a state from a class can be mapped into another one, then that class can be found higher in the hierarchy.Second, we introduce the notion of multipartite monotonicity, expressing that a given set of entanglement monotones, while measuring the different kinds of entanglement, shows also the same hierarchical structure as the entanglement classes. Then we construct such hierarchies of entanglement measures, and we propose a physically well-motivated one, being the direct multipartite generalization of the entanglement of formation based on the entanglement entropy, motivated by the notion of statistical distinguishability. The multipartite monotonicity shown by this set of measures motivates us to consider the measures to be the different manifestations of some "unified" notion of entanglement.

The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital correlations were treated only in terms of two-orbital correlations, although the structure of multiorbital correlations is far richer; and, in the case of bonds established by more than two electrons, multiorbital correlations represent a more natural point of view. Here, for the first time, we introduce the true multiorbital correlation theory, consisting of a framework for handling the structure of multiorbital correlations, a toolbox of true multiorbital correlation measures, and the formulation of the multiorbital correlation clustering, together with an algorithm for obtaining that. These make it possible to characterise quantitatively, how well a bonding picture describes the chemical system. As proof of concept, we apply the theory for the investigation of the bond structures of several molecules. We show that the non-existence of well-defined multiorbital correlation clustering provides a reason for debated bonding picture.