Recursion operators, higher-order symmetries and superintegrability in quantum mechanics

A connection between the theory of superintegrable quantum-mechanical systems, which admit a maximal number of integrals of motion, and the standard Lie group theory is established. It is shown that the flows generated by first- and second-order Lie symmetries of the bidimensional Schrödinger equation can be classified and interpreted as quantum-mechanical operators which commute with integrable or superintegrable Hamiltonians. In this way, all known superintegrable potentials in the plane are naturally obtained and slightly more general integrals of motion are found.     

Multiple-spin analysis of chemical-shift-selective (13C, 13C) transfer in uniformly labeled biomolecules

Chemical-shift-selective (13C, 13C) polarization transfer is analyzed in uniformly labeled biomolecules. It is shown that the spin system dynamics remain sensitive to the distance of interest and can be well reproduced within a quantum-mechanical multiple-spin analysis. These results lead to a general approach on how to describe chemical-shift-selective transfer in uniformly labeled systems. As demonstrated in the case of ubiquitin, this methodology can be used to detect long-range distance constraints in uniformly labeled proteins.     

Generalized regression theorem for open systems

A recently proposed method to treat open systems is applied to the evaluation of multitime correlation functions of operators of the open system itself. A general quantum-mechanical regression theorem is deduced, which holds also when the open system undergoes a non- markoffian motion. Such analysis extends the results previously obtained for singletime expectation values and further illustrates the advantages of the method.     

Markovian master equations

We give a rigorous proof that under certain technical conditions the memory effects in a quantum-mechanical master equation become negligible in the weak coupling limit. This is sufficient to show that a number of open systems obey an exponential decay law in the weak coupling limit for a rescaled time variable. The theory is applied to a fairly general finite dimensional system weakly coupled to an infinite free heat bath.     

Nonlinear holomorphic supersymmetry on Riemann surfaces

We investigate the nonlinear holomorphic supersymmetry for quantum-mechanical systems on Riemann surfaces subjected to an external magnetic field. The realization is shown to be possible only for Riemann surfaces with constant curvature metrics. The cases of the sphere and Lobachevski plane are elaborated in detail. The partial algebraization of the spectrum of the corresponding Hamiltonians is proved by the reduction to one-dimensional quasi-exactly solvable families. It is found that these families possess the “duality” transformations, which form a discrete group of symmetries of the corresponding 1D potentials and partially relate the spectra of different 2D systems. The algebraic structure of the systems on the sphere and hyperbolic plane is explored in the context of the Onsager algebra associated with the nonlinear holomorphic supersymmetry. Inspired by this analysis, a general algebraic method for obtaining the covariant form of integrals of motion of the quantum systems in external fields is proposed.     

Bell-type inequalities to detect true n-body nonseparability

We analyze the structure of correlations among more than two quantum systems. We introduce a classification of correlations based on the concept of nonseparability, which is different a priori from the concept of entanglement. Generalizing a result of Svetlichny [Phys. Rev. D 35, 3066 (1987)] on three-particle correlations, we find an inequality for n-particle correlations that holds under the most general separability condition and that is violated by some quantum-mechanical states.     

Negative specific heat, the thermodynamic limit, and ergodicity

Thermodynamic stability, in particular, the positivity of the specific heat in the microcanonical ensemble, is not an automatic consequence of the thermodynamic limit. But it holds under special circumstances such as for the most important case of quantum-mechanical Coulomb systems. Therefore, it is surprising that there are experimental indications to the contrary. In this Letter we study a simple model for which the microcanonical specific heat is positive, if the system is ergodic. However, if the system is not ergodic, the energy shell in phase space has some ergodic components with a negative specific heat. This provides another possible general pathway for a negative specific heat in addition to the commonly accepted, the small number of particles.     

"Learn on the fly": a hybrid classical and quantum-mechanical molecular dynamics simulation

We describe and test a novel molecular dynamics method which combines quantum-mechanical embedding and classical force model optimization into a unified scheme free of the boundary region, and the transferability problems which these techniques, taken separately, involve. The scheme is based on the idea of augmenting a unique, simple parametrized force model by incorporating in it, at run time, the quantum-mechanical information necessary to ensure accurate trajectories. The scheme is tested on a number of silicon systems composed of up to approximately 200 000 atoms.     

The unstable system withN states and the propagator matrix with a pole of higher order

Starting from the general quantum-mechanical laws, the general form of the mass-matrix for a special unstable system withN states and of the propagator with higher order pole is derived.     

Quantum system identification

The aim of quantum system identification is to estimate the ingredients inside a black box, in which some quantum-mechanical unitary process takes place, by just looking at its input-output behavior. Here we establish a basic and general framework for quantum system identification, that allows us to classify how much knowledge about the quantum system is attainable, in principle, from a given experimental setup. We show that controllable closed quantum systems can be estimated up to unitary conjugation. Prior knowledge on some elements of the black box helps the system identification. We present an example in which a Bell measurement is more efficient to identify the system. When the topology of the system is known, the framework enables us to establish a general criterion for the estimability of the coupling constants in its Hamiltonian.     

Calculation of electron propagation in heterostructures

Analytical and numerical methods in the theory of quantum-mechanical propagation of electrons in parallel-geometry heterostructures, allowing for inhomogeneous effective mass and including interfaces, are presented: An algorithm for numerical computation of transmission probability, a treatment of the residual reflection probability in a graded structure, a discussion of resonant tunneling, and a general quantum-mechanical formulation of tunneling theory.     

Projections of quantum observables onto classical degrees of freedom in mixed quantum-classical simulations: understanding linear response failure for the photoexcited hydrated electron

We present a general analytic method for understanding how specific motions of a classical bath influence the dynamics of quantum-mechanical observables in mixed quantum-classical molecular dynamics simulations. We apply our method and develop expressions for the special case of quantum solvation, allowing us to examine how specific classical solvent motions couple to the equilibrium energy fluctuations and nonequilibrium energy relaxation of a quantum-mechanical solute. As a first application of our formalism, we investigate the motions of classical water underlying the equilibrium and nonequilibrium excited-state solvent response functions of the hydrated electron; the results allow us to explain why the linear response approximation fails for this system.     

QUANTUM-MECHANICAL PROPERTIES OF PROTON TRANSPORT IN THE HYDROGEN-BONDED MOLECULAR SYSTEMS

The dynamic equations of the proton transport along the hydrogen bonded molecular systems have been obtained by using completely quantum-mechanical method to be based on new Hamiltonian and model we proposed. Some quantum-mechanical features of the proton-solitons have also been given in such a case. The alternate motion of two defects resulting from proton transfer occurred in the systems can be explained by the results. The results obtained show that the proton-soliton has corpuscle feature and obey classical equations of motion, while the free soliton moves in uniform velocity along the hydrogen bonded chains.     

Trace formulas for time delay and the second virial coefficient

A high-temperature expansion for the quantum-mechanical second virial coefficient is derived using newly developed trace formulas for time delay in scattering theory. The known cancellation between the bound state and continuum contributions is explained in this general framework. The method cam be extended to higher virial coefficients.     

Generalized Landauer Bound for Information Processing: Proof and Applications

A generalized form of Landauer’s bound on the dissipative cost of classical information processing in quantum-mechanical systems is proved using a new approach. This approach sidesteps some prominent objections to standard proofs of Landauer’s bound—broadly interpreted here as a nonzero lower bound on the amount of energy that is irreversibly transferred from a physical system to its environment for each bit of information that is lost from the system—while establishing a far more general result. Specializations of our generalized Landauer bound for ideal and non-ideal information processing operations, including but not limited to the simplified forms for erasure and logical operations most familiar from the literature, are presented and discussed. These bounds, taken together, enable reconsideration of the links between logical reversibility, physical reversibility, and conditioning of operations in contexts that include but are far more general than the thermodynamic model systems that are most widely invoked in discussions of Landauer’s Principle. Because of the strategy used to prove the generalized bounds and these specializations, this work may help to illuminate and resolve some longstanding controversies related to dissipation in computation.     

The impossibility of complete mutual observation

It is pointed out that two quantum-mechanical physical systems cannot simultaneously observe each other completely.     

Fisher information: uncertainty relation and steric effect

The Fisher information has a locality property which allows one to quantify the gradient content of the quantum-mechanical states of a physical system, so grasping the distinctive oscillatory character of the corresponding wavefunctions. We discuss the uncertainty relation fulfilled by the position and momentum Fisher information for general systems, and the tighter uncertainty relation satisfied by the eigenfunctions of arbitrary central potentials. Moreover, we show the usefulness of these two quantities together with the measure of the steric effect for the explanation of the origin of the internal rotation barrier between the eclipsed and staggered conformers of ethane.