Exact Reconstruction of Spatially Undersampled Signals in Evolutionary Systems

We consider the problem of spatiotemporal sampling in which an initial state $f$ of an evolution process $f_t=A_tf$ is to be recovered from a combined set of coarse samples from varying time levels $\{t_1,\dots,t_N\}$. This new way of sampling, which we call dynamical sampling, differs from standard sampling since at any fixed time $t_i$ there are not enough samples to recover the function $f$ or the state $f_{t_i}$. Although dynamical sampling is an inverse problem, it differs from the typical inverse problems in which $f$ is to be recovered from $A_Tf$ for a single time $T$. In this paper, we consider signals that are modeled by $\ell^2(\mathbb Z)$ or a shift invariant space $V\subset L^2(\mathbb R)$

Towards an exact orbital-free single-particle kinetic energy density for the inhomogeneous electron liquid in the Be atom

Holas and March (Phys. Rev. A51, 2040 (1995)) wrote the gradient of the one-body potential V(r) in terms of low-order derivatives of the idempotent Dirac density matrix built from a single Slater determinant of Kohn-Sham orbitals. Here, this is first combined with the study of Dawson and March (J. Chem. Phys. 81, 5850 (1984)) to express the single-particle kinetic energy density of the Be atom ground-state in terms of both the electron density n(r) and potential V(r). While this is the more compact formulation, we then, by removing V(r), demonstrate that the ratio t(r)/n(r) depends, though non-locally, only on the single variable n'(r)/n(r), no high-order gradients entering for the spherical Be atom.Comment: Submitted to Journal of Mathematical Chemistr

Novel mechanism for temperature-independent transitions in flexible molecules: role of thermodynamic fluctuations

Novel physical mechanism is proposed for explanation of temperature-independent transition reactions in molecular systems. The mechanism becomes effective in the case of conformation transitions between quasi-isoenergetic molecular states. It is shown that at room temperatures, stochastic broadening of molecular energy levels predominates the energy of low frequency vibrations accompanying the transition. This leads to a cancellation of temperature dependence in the stochastically averaged rate constants. As an example, physical interpretation of temperature-independent onset of P2X_3 receptor desensitization in neuronal membranes is provided.Comment: 4 pages, 1 figur

Local softness, softness dipole and polarizabilities of functional groups: application to the side chains of the twenty amino acids

The values of molecular polarizabilities and softnesses of the twenty amino acids were computed ab initio (MP2). By using the iterative Hirshfeld scheme to partition the molecular electronic properties, we demonstrate that the values of the softness of the side chain of the twenty amino acid are clustered in groups reflecting their biochemical classification, namely: aliphatic, basic, acidic, sulfur containing, and aromatic amino acids . The present findings are in agreement with previous results using different approximations and partitioning schemes [P. Senet and F. Aparicio, J. Chem. Phys. 126,145105 (2007)]. In addition, we show that the polarizability of the side chain of an amino acid depends mainly on its number of electrons (reflecting its size) and consequently cannot be used to cluster the amino acids in different biochemical groups, in contrast to the local softness. Our results also demonstrate that the global softness is not simply proportional to the global polarizability in disagreement with the intuition that "a softer moiety is also more polarizable". Amino acids with the same softness may have a polarizability differing by a factor as large as 1.7. This discrepancy can be understood from first principles as we show that the molecular polarizability depends on a "softness dipole vector" and not simply on the global softness

Harmonic analysis of causal operators and their spectral properties

The definition and study of causal operators are based on the representation theory of group algebras. We study the structure of the spectra of causal operators, obtain conditions for causal invertibility and state criteria for a causal operator to belong to the radical