Search results for "Quantum mechanics"

On the fractional integral of Weyl inL p

1994

Abelian Integrals: From the Tangential 16th Hilbert Problem to the Spherical Pendulum

2016

In this chapter we deal with abelian integrals. They play a key role in the infinitesimal version of the 16th Hilbert problem. Recall that 16th Hilbert problem and its ramifications is one of the principal research subject of Christiane Rousseau and of the first author. We recall briefly the definition and explain the role of abelian integrals in 16th Hilbert problem. We also give a simple well-known proof of a property of abelian integrals. The reason for presenting it here is that it serves as a model for more complicated and more original treatment of abelian integrals in the study of Hamiltonian monodromy of fully integrable systems, which is the main subject of this chapter. We treat i…

Deformed Canonical (anti-)commutation relations and non-self-adjoint hamiltonians

2015

Computing the Trace

2001

So far we have been interested in the general expression for the WKB-propagation function. Now we turn our attention to the trace of that propagator, since we want to exhibit the energy eigenvalues of a given potential. From earlier discussions we know that the energy levels of a given Hamiltonian are provided by the poles of the Green’s function:

ChemInform Abstract: Magnetic Exchange Between Metal Ions with Unquenched Orbital Angular Momenta: Basic Concepts and Relevance to Molecular Magnetism

2010

This review article is a first attempt to give a systematic and comprehensive description (in the framework of the unified theoretical approach) of the exchange interactions in polynuclear systems based on orbitally degenerate metal ions in the context of their relevance to the modern molecular magnetism. Interest in these systems is related to the fundamental problems of magnetism and at the same time steered by a number of impressive potential applications of molecular magnets, like high-density memory storage units, nanoscale qubits, spintronics and photoswitchable devices. In the presence of orbital degeneracy, the conventional spin Hamiltonian (Heisenberg–Dirac–van Vleck model) becomes…

Fractal dynamics in chaotic quantum transport

2013

Despite several experiments on chaotic quantum transport in two-dimensional systems such as semiconductor quantum dots, corresponding quantum simulations within a real-space model have been out of reach so far. Here we carry out quantum transport calculations in real space and real time for a two-dimensional stadium cavity that shows chaotic dynamics. By applying a large set of magnetic fields we obtain a complete picture of magnetoconductance that indicates fractal scaling. In the calculations of the fractality we use detrended fluctuation analysis -- a widely used method in time series analysis -- and show its usefulness in the interpretation of the conductance curves. Comparison with a s…

Strictly correlated electrons approach to excitation energies of dissociating molecules

2019

In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density functional theory of so-called strictly correlated electrons (SCE). We map out the full two-particle wave function for a wide range of bond distances and interaction strengths and obtain analytic results for the two-particle states and eigenenergies in various limits of strong and weak interactions, and in the limit of large bond distance. We then study the so-called Hartree-exchange-correlation (Hxc) kernel of time-dependent density functional theory which is a key ingredient in calculating excitation energies. We study an approximation b…

On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in wat…

2016

The method and basis set dependence of zero-point vibrational corrections (ZPVCs) to nuclear magnetic resonance shielding constants and anisotropies has been investigated using water as a test system. A systematic comparison has been made using the Hartree–Fock, second-order Møller–Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn–Sham density functional theory with the B3LYP exchange-correlation functional methods in combination with the second-order vibrational perturbation theory (VPT2) approach for the vibrational corrections. As basis sets, the correlation consisten…