scholarly journals ENTROPY AND CURVATURE VARIATIONS FROM EFFECTIVE POTENTIALS

2005 ◽  
Vol 20 (10) ◽  
pp. 2119-2129
Author(s):  
NIKOS KALOGEROPOULOS
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Dimensional System ◽  
Thermal System ◽  
Boltzmann Entropy ◽  
Effective Potentials ◽  
First Order ◽  
Finite Dimensional ◽  
Jacobi Metric ◽  
Nondegenerate Critical Point

By using the Jacobi metric of the configuration space, and assuming ergodicity, we calculate the Boltzmann entropy S of a finite-dimensional system around a nondegenerate critical point of its potential energy V. We compare S with the entropy of a quantum or thermal system with effective potential V eff . We examine conditions, up to first order in perturbation theory, under which these entropies are equal.

Global Perturbation of Nonlinear Eigenvalues

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Julián López-Gómez ◽  
Juan Carlos Sampedro
Keyword(s):  
Perturbation Theory ◽  
Spectral Parameter ◽  
Classical Theory ◽  
General Setting ◽  
Perturbation Parameter ◽  
Linear Operators ◽  
Fredholm Operators ◽  
Index Zero ◽  
Finite Dimensional ◽  
Nonlinear Eigenvalues

Abstract This paper generalizes the classical theory of perturbation of eigenvalues up to cover the most general setting where the operator surface 𝔏 : [ a , b ] × [ c , d ] → Φ 0 ⁢ ( U , V ) {\mathfrak{L}:[a,b]\times[c,d]\to\Phi_{0}(U,V)} , ( λ , μ ) ↦ 𝔏 ⁢ ( λ , μ ) {(\lambda,\mu)\mapsto\mathfrak{L}(\lambda,\mu)} , depends continuously on the perturbation parameter, μ, and holomorphically, as well as nonlinearly, on the spectral parameter, λ, where Φ 0 ⁢ ( U , V ) {\Phi_{0}(U,V)} stands for the set of Fredholm operators of index zero between U and V. The main result is a substantial extension of a classical finite-dimensional theorem of T. Kato (see [T. Kato, Perturbation Theory for Linear Operators, 2nd ed., Class. Math., Springer, Berlin, 1995, Chapter 2, Section 5]).

scholarly journals Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches

2021 ◽  
Vol 22 (15) ◽  
pp. 8033
Author(s):  
Aneta Jezierska ◽  
Kacper Błaziak ◽  
Sebastian Klahm ◽  
Arne Lüchow ◽  
Jarosław J. Panek
Keyword(s):  
Monte Carlo ◽  
Perturbation Theory ◽  
Potential Energy ◽  
Proton Transfer ◽  
Ir Spectra ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Theoretical Approaches ◽  
Study Results ◽  
Intramolecular Hydrogen

Non-covalent interactions responsible for molecular features and self-assembly in Naphthazarin C polymorph were investigated on the basis of diverse theoretical approaches: Density Functional Theory (DFT), Diffusion Quantum Monte Carlo (DQMC), Symmetry-Adapted Perturbation Theory (SAPT) and Car-Parrinello Molecular Dynamics (CPMD). The proton reaction paths in the intramolecular hydrogen bridges were studied. Two potential energy minima were found indicating that the proton transfer phenomena occur in the electronic ground state. Diffusion Quantum Monte Carlo (DQMC) and other levels of theory including Coupled Cluster (CC) employment enabled an accurate inspection of Potential Energy Surface (PES) and revealed the energy barrier for the proton transfer. The structure and reactivity evolution associated with the proton transfer were investigated using Harmonic Oscillator Model of Aromaticity - HOMA index, Fukui functions and Atoms In Molecules (AIM) theory. The energy partitioning in the studied dimers was carried out based on Symmetry-Adapted Perturbation Theory (SAPT) indicating that dispersive forces are dominant in the structure stabilization. The CPMD simulations were performed at 60 K and 300 K in vacuo and in the crystalline phase. The temperature influence on the bridged protons dynamics was studied and showed that the proton transfer phenomena were not observed at 60 K, but the frequent events were noticed at 300 K in both studied phases. The spectroscopic signatures derived from the CPMD were computed using Fourier transformation of autocorrelation function of atomic velocity for the whole molecule and bridged protons. The computed gas-phase IR spectra showed two regions with OH absorption that covers frequencies from 2500 cm−1 to 2800 cm−1 at 60 K and from 2350 cm−1 to 3250 cm−1 at 300 K for both bridged protons. In comparison, the solid state computed IR spectra revealed the environmental influence on the vibrational features. For each of them absorption regions were found between 2700–3100 cm−1 and 2400–2850 cm−1 at 60 K and 2300–3300 cm−1 and 2300–3200 cm−1 at 300 K respectively. Therefore, the CPMD study results indicated that there is a cooperation of intramolecular hydrogen bonds in Naphthazarin molecule.

scholarly journals An integrodifferential approach to modeling, control, state estimation and optimization for heat transfer systems

2016 ◽  
Vol 26 (1) ◽  
pp. 15-30 ◽  
Author(s):  
Andreas Rauh ◽  
Luise Senkel ◽  
Harald Aschemann ◽  
Vasily V. Saurin ◽  
Georgy V. Kostin
Keyword(s):  
Heat Transfer ◽  
Finite Element ◽  
Control Strategies ◽  
Open Loop ◽  
Distributed Parameter ◽  
Dimensional System ◽  
State Equations ◽  
Large Space ◽  
Finite Dimensional ◽  
Spatially Distributed

Abstract In this paper, control-oriented modeling approaches are presented for distributed parameter systems. These systems, which are in the focus of this contribution, are assumed to be described by suitable partial differential equations. They arise naturally during the modeling of dynamic heat transfer processes. The presented approaches aim at developing finite-dimensional system descriptions for the design of various open-loop, closed-loop, and optimal control strategies as well as state, disturbance, and parameter estimation techniques. Here, the modeling is based on the method of integrodifferential relations, which can be employed to determine accurate, finite-dimensional sets of state equations by using projection techniques. These lead to a finite element representation of the distributed parameter system. Where applicable, these finite element models are combined with finite volume representations to describe storage variables that are—with good accuracy—homogeneous over sufficiently large space domains. The advantage of this combination is keeping the computational complexity as low as possible. Under these prerequisites, real-time applicable control algorithms are derived and validated via simulation and experiment for a laboratory-scale heat transfer system at the Chair of Mechatronics at the University of Rostock. This benchmark system consists of a metallic rod that is equipped with a finite number of Peltier elements which are used either as distributed control inputs, allowing active cooling and heating, or as spatially distributed disturbance inputs.

scholarly journals Chiral perturbation theory for GR

2020 ◽  
Vol 2020 (9) ◽  
Author(s):  
Kirill Krasnov ◽  
Yuri Shtanov
Keyword(s):  
Perturbation Theory ◽  
Chiral Perturbation ◽  
Perturbative Calculation ◽  
New Formalism ◽  
Yang Mills ◽  
First Order ◽  
Starting Point ◽  
Gauge Fixing ◽  
New Perturbation ◽  
Effective Description

Abstract We describe a new perturbation theory for General Relativity, with the chiral first-order Einstein-Cartan action as the starting point. Our main result is a new gauge-fixing procedure that eliminates the connection-to-connection propagator. All other known first-order formalisms have this propagator non-zero, which significantly increases the combinatorial complexity of any perturbative calculation. In contrast, in the absence of the connection-to-connection propagator, our formalism leads to an effective description in which only the metric (or tetrad) propagates, there are only cubic and quartic vertices, but some vertex legs are special in that they cannot be connected by the propagator. The new formalism is the gravity analog of the well-known and powerful chiral description of Yang-Mills theory.

Note on Interference Effects in Two-Step Reaction Processes

1975 ◽  
Vol 53 (23) ◽  
pp. 2590-2592
Author(s):  
J. Cejpek ◽  
J. Dobeš
Keyword(s):  
Perturbation Theory ◽  
Point Of View ◽  
Order Perturbation ◽  
Interference Effects ◽  
Qualitative Explanation ◽  
First Order ◽  
One Step ◽  
Step Transition ◽  
Reaction Processes ◽  
First Order Perturbation

The reaction processes in which a one-step transition is forbidden are analyzed from the point of view of the first order perturbation theory. The interference between two competing two-step reaction paths is found to be always constructive. A qualitative explanation of the experimentally observed reaction intensities is presented.

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