Search results for "harmonic"
showing 10 items of 984 documents
Total free energy of a spin-crossover molecular system
2004
The free energy of spin-crossover molecular systems studied so far deal with the inner degrees of freedom of the spin-crossover molecules and a variety of interaction schemes between the molecules in the high spin (HS) and low spin (LS) states. Different types of transition curves, gradual, abrupt, hysteresis, and also two step transitions have been simulated or even satisfactorily fitted to experimental data. However, in the last decade spin transition curves were measured, especially under pressure, which could not be explained within these theoretical models. In this contribution the total free energy of an anharmonic lattice incorporating spin-crossover molecules which have a certain mi…
Monte Carlo Simulation of Electron Dynamics in Doped Semiconductors Driven by Electric Fields: Harmonic Generation, Hot-Carrier Noise and Spin Relaxa…
2011
In solid state electronics the miniaturization of integrated circuits implies that, even at moderate applied voltages, the components can be exposed to very intense electric fields. Advances in electronics push the devices to operate also under cyclostationary conditions, i.e. under large-signal and time-periodic conditions. A main consequence of this fact is that circuits exhibit a strongly nonlinear behavior. Furthermore, semiconductor based devices are always imbedded into a noisy environment that could strongly affect their performance, setting the lower limit for signal detection in electronic circuits. For this reason, to fully understand the complex scenario of the nonlinear phenomen…
Number of metastable states of a chain with competing and anharmonicΦ4−like interactions
1993
We investigate the number of metastable configurations of a Φ 4 -like model with competing and anharmonic interactions as a function of an effective coupling constant η. The model has piecewise harmonic nearest-neighbor and harmonic next-nearerst-neighbor interactions. The number M of metastable states in the configuration space increases exponentially with the number N of particles: M∞exp(vN). It is shown numerically that, outside the previously considered range |η|<1/3, v is approximately linearly decreasing with η for |η|<1 and that v=0 for η≥1. These findings can be understood by describing the metastable configurations as an arrangement of kink solitons whose width creases with η
Convergent Strong-Coupling Expansions from Divergent Weak-Coupling Perturbation Theory
1995
Divergent weak-coupling perturbation expansions for physical quantities can be converted into sequences of uniformly and exponentially fast converging approximations. This is possible with the help of an additional variational parameter to be optimized order by order. The uniformity of the convergence for any coupling strength allows us to take all expressions directly to the strong-coupling limit, yielding a simple calculation scheme for the coefficients of convergent strong-coupling expansions. As an example, we determine these coefficients for the ground state energy of the anharmonic oscillator up to 22nd order with a precision of about 20 digits.
STATISTICAL MECHANICS OF NONCLASSIC SOLITONIC STRUCTURES-BEARING DNA SYSTEM
2011
We theoretically investigate the thermodynamic properties of modified oscillator chain proposed by Peyrard and Bishop. This model obtained by adding the quartic anharmonicity term to the coupling in the Peyrard–Bishop model is useful to model the coexistence of various phases of the molecule during the denaturation phenomenon. Within the model, the negative anharmonicity is responsible for the sharpness of calculated melting curves. We perform the transfer integral calculations to demonstrate that the model leads to a good agreement with known experimental results for DNA.
Insights on the coupling between vibronically active molecular vibrations and lattice phonons in molecular nanomagnets
2021
Spin-lattice relaxation is a key open problem to understand the spin dynamics of single-molecule magnets and molecular spin qubits. While modelling the coupling between spin states and local vibrations allows to determine the more relevant molecular vibrations for spin relaxation, this is not sufficient to explain how energy is dissipated towards the thermal bath. Herein, we employ a simple and efficient model to examine the coupling of local vibrational modes with long-wavelength longitudinal and transverse phonons in the clock-like spin qubit [Ho(W$_5$O$_{18}$)$_2$]$^{9-}$. We find that in crystals of this polyoxometalate the vibrational mode previously found to be vibronically active at …
Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling
2008
Gradients in closed-shell coupled-cluster (CC) theory with spin-orbit coupling included in the post Hartree-Fock treatment have been implemented at the CC singles and doubles (CCSD) level and at the CCSD level augmented by a perturbative treatment of triple excitations [CCSD(T)]. The additional computational effort required in analytic energy-gradient calculations is roughly the same as that for ground-state energy calculations in the case of CCSD, and it is about twice in the case of CCSD(T) calculations. The structures, harmonic frequencies, and dipole moments of some heavy-element compounds have been calculated using the present analytic energy-gradient techniques including spin-orbit co…
High-order harmonic emission from a three-level atom in a laser field
1999
Abstract The spectrum emitted by a three-level atom in the presence of a weak laser field is given together with the population dynamics and the phase of the Fourier transform of the acceleration. Calculations show that the spectrum can be very different from that emitted by a two-level atom. When the trapping conditions are obtained, the coupling to the third level can result in a large change in the spectrum.
Odd-even staggering in simple models of metal clusters
1994
The odd-even staggering of free-electron metal clusters is studied using several simple models: Noninter-acting electrons in a rectangular box, triaxial harmonic oscillator, and Huckel model. Finite temperature effects are studied using the Monte Carlo method. All the models show qualitatively similar odd-even staggering. In the ground state the HOMO-LUMO gap is larger than the neighbouring energy gaps. The reduction of the odd-even staggering due to exchange and correlation is studied using the local-spin-density approximation.
Quantum Theory of a Radiating Harmonically Bound Charge
2010
A phenomenological Hamiltonian giving the equation of motion of a non relativistic charges that accelerates and radiates is quantized. The theory is applied to the harmonic oscillator. To derive the decay time the physical parameters entering the calculations are obtained from the theory of the hydrogen atom; the agree- ment of the predicted value with the experiments is striking although the mathematics is very simple.