This is a basically expository article tracing connections of the quantum potential to Fisher information, to Kähler geometry of the projective Hilbert space of a quantum system, and to the Weyl-Ricci scalar curvature of a Riemannian flat spacetime with quantum matter.

First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...

in order to implement an integrated optical quantum circuit, designing waveguides based on the quantum box is of prime importance. to do this we have investigated optical waveguide both with and without optical pumping. the rate of absorption and emission using an array of algaas/gaas quantum box core/shell structure in the optical waveguide with various pumping intensities has computed. by con...

Using the ab initio potential of Shin ef al. (to be published), we have calculated the bound states and infrared absorption spectrum of the van der Waals complex Ar.+CO. The results show that Ar.*CO cannot be treated as a quasirigid rotor, nor as a molecule with a free internal rotor. In particular, a transition to the first excited van der Waals bending level is predicted to be present in the ...

The conformational preferences of benznidazole were examined through the application of DFT, PCM and QTAIM calculations, whose results were compared with crystallography data. The geometries were fully optimized with minimum potential energy surface by means of the Relaxed Potential Energy Surface Scan (RPESS) at AM1, followed by the B3LYP/6-311++G(d,p) theoretical level. As a result, the s-cis...

We give a comprehensive review of the renormalization group method for global and asymptotic analysis, putting an emphasis on the relevance to the classical theory of envelopes and the existence of invariant manifolds of the dynamics under consideration. We clarify that an essential point of the method is to convert the problem from solving differential equations to obtaining suitable initial (...

It is demonstrated that the Schrödinger operator in Ĥ | ψk >= Ek | ψk > can be associated with a covariance matrix whose eigenvalues are the squares of the spectrum σ(Ĥ + Iζ) where ζ is an arbitrarily chosen shift. An efficient method for extracting σ(Ĥ) components, in the vicinity of ζ, from a few specially selected eigenvectors of the inverse of the covariance matrix is derived. The method en...

The theory of perturbation of continuous spectrum is remarkable for stability results. Say that H0 is the self-adjoint operator representing the kinetic energy of a quantum particle moving in one space dimension. Similarly, V is the self-adjoint operator representing the potential energy. If H0 has continuous spectrum, and V is a sufficiently nice perturbation, say v ∈ C∞ ⋂ L∞ ⋂ L, then not onl...

Marc J. Cawkwell, Anders M. N. Niklasson, T-1 Molecular dynamics (MD) simulations are used heavily in materials science, chemistry, and biology to study the evolution of structures, defects, and non-equilibrium phenomena at the atomic scale. In an MD simulation atoms move over a number of finite time steps according to the force acting on them. These forces are computed from the interatomic pot...

In the context of constrained quantum mechanics, reference systems are used to construct relational observables that are invariant under the action of the symmetry group. Upon measurement of a relational observable, the reference system undergoes an unavoidable measurement ‘‘back-action’’ that modifies its properties. In a quantum-gravitational setting, it has been argued that such a back-actio...