Search results for "Milton"
showing 10 items of 720 documents
Monte Carlo Simulations of Body Centered Cubic Alloys
1994
We illustrate the use of Monte Carlo simulations in the study of order-disorder phenomena in metallic alloys by presenting detailed work on a fairly realistic lattice model for iron aluminum. The model has been constructed based on recent measurements of effective interaction parameters and includes a description of the magnetism of iron within a Heisenberg Hamiltonian. We show that it reproduces the bulk phase diagram in a qualitatively correct way. Then internal antiphase boundaries and free surfaces in the (100)-direction are studied. An interfacial roughening transition is predicted as well as critical broadening of the profiles as the bulk approaches a second order transition. Nonstoec…
Electronic structure of poly(p-(disilanylene)phenylene)
1996
Abstract We present the geometrical and electronic structures of several isomers of poly(p-(disilanylene)phenylene), The structural analysis, performed at the 3-21G* level, shows that the isomers with the phenylene group perpendicular to the silicon backbone are the more stable conformations, displaying almost the same energy. The electronic properties, as obtained from the valence-effective Hamiltonian (VEH) band structure calculations, strongly depend on the disposition of the phenylene group into the polymeric backbone. The VEH predicts a wide and asymmetric absorption band in excellent agreement with UV experimental data.
Infrared spectroscopy of ruthenium tetroxide and high-resolution analysis of the ν3 band
2015
Abstract RuO 4 is a heavy tetrahedral molecule which has practical uses for several industrial fields. Due to its chemical toxicity and the radiological impact of its 103 and 106 isotopologues, the possible remote sensing of this compound in the atmosphere has renewed interest in its spectroscopic properties. New, higher resolution FTIR spectra have been recorded at room temperature, using an isotopic pure sample of 102 RuO 4 and a sample with all stable isotopes present in natural abundance. We reinvestigate here the strong ν 3 stretching fundamental region and perform new assignments and effective Hamiltonian parameter fits for the five main isotopologues ( 99 RuO 4 , 100 RuO 4 , 101 RuO …
Evolution of the electronic properties of graded poly(thienylene vinylene)-poly(pyrrylene vinylene) mixed copolymers
1993
Abstract We present a valence effective Hamiltonian (VEH) theoretical investigation of the evolution of the electronic properties of poly(thienylene vinylene)-poly(pyrrylene vinylene) mixed copolymers as a function of the unit cell content on the basis of ab initio 3–21G∗ and 3–21G optimized geometries. As a consequence of the strong localization of the LUCO both electron affinity and bandgap deviate from a linear dependence, and only the ionization potential presents the expected values.
High-Spatial-Resolution Monitoring of Strong Magnetic Field using Rb vapor Nanometric-Thin Cell
2011
We have implemented the so-called $\lambda$-Zeeman technique (LZT) to investigate individual hyperfine transitions between Zeeman sublevels of the Rb atoms in a strong external magnetic field $B$ in the range of $2500 - 5000$ G (recently it was established that LZT is very convenient for the range of $10 - 2500$ G). Atoms are confined in a nanometric thin cell (NTC) with the thickness $L = \lambda$, where $\lambda$ is the resonant wavelength 794 nm for Rb $D_1$ line. Narrow velocity selective optical pumping (VSOP) resonances in the transmission spectrum of the NTC are split into several components in a magnetic field with the frequency positions and transition probabilities depending on th…
On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration
2009
International audience; We present here an approach for determining the Hamiltonian of polyatomic molecules that allows one to successfully solve the problem of potential energy surface (PES) determination via construction and diagonalization of a Hamiltonian matrix of large dimension. In the suggested approach, the Hamiltonian is very simple and can be used both for any "normal" polyatomic molecule and for any isotopic species of a molecule. Molecules with two to four equivalent X-Y bonds are considered, and for illustration of the efficiency of the suggested approach, numerical calculations are made for the three-atomic (hydrogen sulfide) and four-atomic (formaldehyde) molecules.
CLEASE: a versatile and user-friendly implementation of cluster expansion method
2018
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large configurational space, which makes it practically impossible to be explored manually using first-principles calculations such as density functional theory due to the high computational costs. Consequently, the use of methods such as cluster expansion (CE) is vital in enhancing our understanding of the disordered materials. CE dramatically reduces the computational cost by mapping the first-principles calculation results on to a Hamiltonian which is much fa…
Universality for the breakup of invariant tori in Hamiltonian flows
1998
In this article, we describe a new renormalization-group scheme for analyzing the breakup of invariant tori for Hamiltonian systems with two degrees of freedom. The transformation, which acts on Hamiltonians that are quadratic in the action variables, combines a rescaling of phase space and a partial elimination of irrelevant (non-resonant) frequencies. It is implemented numerically for the case applying to golden invariant tori. We find a nontrivial fixed point and compute the corresponding scaling and critical indices. If one compares flows to maps in the canonical way, our results are consistent with existing data on the breakup of golden invariant circles for area-preserving maps.
Strange attractor for the renormalization flow for invariant tori of Hamiltonian systems with two generic frequencies
1999
We analyze the stability of invariant tori for Hamiltonian systems with two degrees of freedom by constructing a transformation that combines Kolmogorov-Arnold-Moser theory and renormalization-group techniques. This transformation is based on the continued fraction expansion of the frequency of the torus. We apply this transformation numerically for arbitrary frequencies that contain bounded entries in the continued fraction expansion. We give a global picture of renormalization flow for the stability of invariant tori, and we show that the properties of critical (and near critical) tori can be obtained by analyzing renormalization dynamics around a single hyperbolic strange attractor. We c…
Necessary Optimality Conditions in Multiobjective Dynamic Optimization
2004
We consider a nonsmooth multiobjective optimal control problem related to a general preference. Both differential inclusion and endpoint constraints are involved. Necessary conditions and Hamiltonian necessary conditions expressed in terms of the limiting Frechet subdifferential are developed. Examples of useful preferences are given.