Search results for "Tonian"
showing 10 items of 802 documents
ON THE CALCULATION OF THE HEAT CAPACITY IN PATH INTEGRAL MONTE CARLO SIMULATIONS
1992
In Path Integral Monte Carlo simulations the systems partition function is mapped to an equivalent classical one at the expense of a temperature-dependent Hamiltonian with an additional imaginary time dimension. As a consequence the standard relation linking the heat capacity Cv to the energy fluctuations, <E2>−<E>2, which is useful in standard classical problems with temperature-independent Hamiltonian, becomes invalid. Instead, it gets replaced by the general relation [Formula: see text] for the intensive heat capacity estimator; β being the inverse temperature and the subscript P indicates the P-fold discretization in the imaginary time direction. This heatcapacity estimator…
Electronic structure of phthalocyanines : Theoretical investigation of the optical properties of phthalocyanine monomers, dimers, and crystals
1990
We present valence effective Hamiltonian (VEH) calculations on the optical absorptions of a series of phthalocyanine compounds: the metal‐free phthalocyanine molecule, a model system for the lithium phthalocyanine molecule, the metal‐free phthalocyanine dimer, and model systems for the lutetium diphthalocyanine and the lithium phthalocyanine crystal. For these compounds, it is found that the major factor influencing the evolution of the optical transitions is not the electronic structure of the metal but rather the geometric structure: phthalocyanine intraring geometry and, in the dimers and crystals, interring separation and staggering angle. The origin of the so‐called Soret or B absorpti…
The vibrational levels of methane obtained from analyses of high-resolution spectra
2006
International audience; Methane and its tetrahedral isotopologues are spherical-top molecules whose high-resolution rovibrational spectra can only be analyzed in detail, thanks to sophisticated symmetry-adapted tensorial models. However, the effective Hamiltonian parameters of such models do not give direct access to the positions of the vibrational sublevels. In this paper, we present a calculation of the vibrational level positions for 12CH4, 13CH4, 12CD4 and 13CD4 performed using the effective Hamiltonian parameters obtained through recent analyses. We also include the results of a re-analysis of the octad system of 12CH4 performed with a higher order of the development which slightly im…
Adiabatic evolution of quantum-mechanical systems
1991
A description of the adiabatic approximation in terms of the time-evolution operator is presented. Corrections to the approximation are studied, and it is seen that these can be obtained in a simple way in the case of a rapidly oscillating Hamiltonian.
Geometric factors in the adiabatic evolution of classical systems
1992
Abstract The adiabatic evolution of the classical time-dependent generalized harmonic oscillator in one dimension is analyzed in detail. In particular, we define the adiabatic approximation, obtain a new derivation of Hannay's angle requiring no averaging principle and point out the existence of a geometric factor accompanying changes in the adiabatic invariant.
Revealing Anisotropy in a Paul Trap Through Berry Phase
2006
When an ion confined in an anisotropic bidimensional Paul trap is subjected to a laser beam oriented along an arbitrary direction, the interaction between its electronic and vibrational degrees of freedom is described by a time-dependent Hamiltonian model as a consequence of the lack of symmetry. Appropriately choosing the laser frequency, the Hamiltonian model turns out to be sinusoidally oscillating at the difference between the proper frequencies of the center of mass of the ion. Thus, if the anisotropy of the trap is sufficiently small, the evolution of the system can be considered as adiabatic. In the context of this physical situation we have calculated the Berry phase acquired in a c…
On strong solutions of the differential equations modeling the steady flow of certain incompressible generalized Newtonian fluids
2007
In this paper we discuss a system of partial differential equations describing the steady flow of an incompressible fluid and prove the existence of a strong solution under suitable assumptions on the data. In the 2D-case this solution turns out to be of class C^{1,\alpha}.
New Families of Symplectic Runge-Kutta-Nyström Integration Methods
2001
We present new 6-th and 8-th order explicit symplectic Runge-Kutta-Nystrom methods for Hamiltonian systems which are more efficient than other previously known algorithms. The methods use the processing technique and non-trivial flows associated with different elements of the Lie algebra involved in the problem. Both the processor and the kernel are compositions of explicitly computable maps.
Analytic vectors, anomalies and star representations
1989
It is hinted that anomalies are not really anomalous since (at least in characteristic examples) they can be related to a lack of common analytic vectors for the Hamiltonian and the observables. We reanalyze the notions of analytic vectors and of local representations of Lie algebras in this light, and show how the notion of preferred observables introduced in the deformation (star product) approach to quantization may help give an anomaly-free formulation to physical problems. Finally, some remarks are made concerning the applicability of these considerations to field theory, especially in two dimensions.
Cu–Cu interactions in the transparent p-type conductors: CuAlO2 and SrCu2O2
2003
Abstract Electronic structures of the p-type Transparent Conducting Oxides (TCO): CuAlO2 and SrCu2O2 are calculated using the Tight Binding Linearized Muffin Tin Orbital within the Atomic Sphere Approximation method (TB-LMTO-ASA). The band structures indicate two gaps for CuAlO2 (an indirect one with ΔE≈0.45 eV and a direct one with ΔE≈1.25 eV) and one direct gap for SrCu2O2 (with ΔE≈2 eV). In both oxides the Cu states are dominant at the top of the valence band, close to the Fermi level and the existence of weak Cu–Cu bonding interactions is revealed through the Integrated Crystal Orbital Hamiltonian Population (ICOHP). The presence of such interactions suggests that for the hole doped oxi…