Numerical atomic orbitals have been successfully used in molecular simulations as a basis set, which provides a nature, physical description of the electronic states and is suitable for 𝒪(N) calculations based on the strictly localized property. This paper presents a numerical analysis for some simplified atomic orbitals, with polynomial-type and confined Hydrogen-like radial basis functions respectively. We give some a priori error estimates to understand why numerical atomic orbitals are computationally efficient in electronic structure calculations.

Laplace operators on finite compact metric graphs are considered under the assumption that matching conditions at graph vertices are of types ${\it\delta}$ and ${\it\delta}^{\prime }$. Assuming rational independence of edge lengths, necessary and sufficient conditions for isospectrality of two Laplacians defined on the same graph are derived and scrutinized. It is proved that the spectrum of a graph Laplacian uniquely determines matching conditions for “almost all” graphs.

We study the propagation of wave packets for a one-dimensional system of two coupled Schrödinger equations with a cubic nonlinearity, in the semiclassical limit. Couplings are induced by the nonlinearity and by the potential, whose eigenvalues present an avoided crossing: at one given point, the gap between them reduces as the semiclassical parameter becomes smaller. For data which are coherent states polarized along an eigenvector of the potential, we prove that when the wave function propagates through the avoided crossing point there are transitions between the eigenspaces at leading order. We analyze the nonlinear effects, which are noticeable away from the crossing point, but see that in a small time interval around this point the nonlinearity’s role is negligible at leading order, and the transition probabilities can be computed with the linear Landau–Zener formula.

Spectral and dynamical properties of some one-dimensional continuous Schrödinger and Dirac operators with a class of sparse potentials (which take non-zero values only at some sparse and suitably randomly distributed positions) are studied. By adapting and extending to the continuous setting some of the techniques developed for the corresponding discrete operator cases, the Hausdorff dimension of their spectral measures and lower dynamical bounds for transport exponents are determined. Furthermore, it is found that the condition for the spectral Hausdorff dimension to be positive is the same for the existence of a singular continuous spectrum.

Many quantum field theories in one, two and four dimensions possess remarkable limits in which the instantons are present, the anti-instantons are absent, and the perturbative corrections are reduced to one-loop. We analyse the corresponding models as full quantum field theories, beyond their topological sector. We show that the correlation functions of all, not only topological (or BPS), observables may be studied explicitly in these models, and the spectrum may be computed exactly. An interesting feature is that the Hamiltonian is not always diagonalizable, but may have Jordan blocks, which leads to the appearance of logarithms in the correlation functions. We also find that in the models defined on Kähler manifolds the space of states exhibits holomorphic factorization. We conclude that in dimensions two and four our theories are logarithmic conformal field theories.

In Part I we describe the class of models under study and present our results in the case of one-dimensional (quantum mechanical) models, which is quite representative and at the same time simple enough to analyse explicitly. Part II will be devoted to supersymmetric two-dimensional sigma models and four-dimensional Yang–Mills theory. In Part III we will discuss non-supersymmetric models.

After reviewing geometric quantisation of linear bosonic and fermionic systems, we study the holonomy of the projectively flat connection on the bundle of Hilbert spaces over the space of compatible complex structures and relate it to the Maslov index and its various generalisations. We also consider bosonic and fermionic harmonic oscillators parametrised by compatible complex structures and compare Berry’s phase with the above holonomy.

In [Kelmer, Scarring on invariant manifolds for perturbed quantized hyperbolic toral automorphisms, Comm. Math. Phys. 276 (2007), 381–395] we introduced a family of symplectic maps of the torus whose quantization exhibits scarring on invariant co-isotropic submanifolds. The purpose of this note is to show that in contrast to other examples, where failure of quantum unique ergodicity is attributed to high multiplicities in the spectrum, for these examples the spectrum is (generically) simple.

In the framework of quantum probability, we present a simple geometrical mechanism which gives rise to binomial distributions, Gaussian distributions, Poisson distributions, and their interrelation. More specifically, by virtue of coherent states and a toy analogue of the Bargmann transform, we calculate the probability distributions of the position observable and the Hamiltonian arising in the representation of the classic group SU(2). This representation may be viewed as a constrained harmonic oscillator with a two-dimensional sphere as the phase space. It turns out that both the position observable and the Hamiltonian have binomial distributions, but with different asymptotic behaviours: with large radius and high spin limit, the former tends to the Gaussian while the latter tends to the Poisson.