Search results for "Hamiltonian"
showing 10 items of 662 documents
Vacuum Casimir energy densities and field divergences at boundaries
2014
We consider and review the emergence of singular energy densities and field fluctuations at sharp boundaries or point-like field sources in the vacuum. The presence of singular energy densities of a field may be relevant from a conceptual point of view, because they contribute to the self-energy of the system. They should also generate significant gravitational effects. We first consider the case of the interface between a metallic boundary and the vacuum, and obtain the structure of the singular electric and magnetic energy densities at the interface through an appropriate limit from a dielectric to an ideal conductor. Then, we consider the case of a point-like source of the electromagneti…
Site symmetry approach in the supercell model of carbon-doped ZnO bulk
2017
Abstract Carbon-doped zinc oxide is one of promising materials for technological applications due to its ferromagnetism observed at room temperature. When using the hybrid DFT-HF Hamiltonian based on the PBE0 exchange-correlation functional for large-scale calculations on defective ZnO:C single crystal, we have shown that application of supercell model for carbon impurity located at O site of wurtzite-structured ZnO bulk results in the dependence of calculated formation energy of the point defect (Eform) on the selected site symmetry of the substituted atom in the supercell. For a more symmetric C3v site usually used for simulation of defective ZnO structures, values of formation energy per…
A semiempirical method based on geminal functions
1968
An attempt has been made to develop a semiempirical method which considers only the n- and π-electrons, with the eigenfunctions expressed as an antisymmetrized product of two-electron functions or geminals. These geminals are expressed as a linear combination of products of Huckel-type MO's and the matrix elements are evaluated assuming the strong orthogonality condition to hold among the geminals, with an average effective Hamiltonian where the interaction between paired electrons is explicitly included.
Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory.
2012
Internally contracted multireference coupled cluster (ic-MRCC) methods with perturbative treatment of triple excitations are formulated based on Dyall's definition of a zeroth-order Hamiltonian. The iterative models ic-MRCCSDT-1, ic-MRCC3, and their variants ic-MRCCSD(T), ic-MRCC(3) which determine the energy correction from triples by a non-iterative step are consistent in the single-reference limit with CCSDT-1a, CC3, CCSD(T), and CC(3), respectively. Numerical tests on the potential energy surfaces of BeH(2), H(2)O, and N(2) as well as on the structure and harmonic vibrational frequencies of the ozone molecule show that these methods account very well for higher order correlation effects…
High order normal form construction near the elliptic orbit of the Sitnikov problem
2011
We consider the Sitnikov problem; from the equations of motion we derive the approximate Hamiltonian flow. Then, we introduce suitable action–angle variables in order to construct a high order normal form of the Hamiltonian. We introduce Birkhoff Cartesian coordinates near the elliptic orbit and we analyze the behavior of the remainder of the normal form. Finally, we derive a kind of local stability estimate in the vicinity of the periodic orbit for exponentially long times using the normal form up to 40th order in Cartesian coordinates.
Influence of secondary torsion on curved steel girder bridges with box and I-girder cross-sections
2015
Steel curved girder bridges are largely used today in motorways and railways. They are often composed of thin-walled crosssections, entirely made of steel or with an upper concrete slab. The deck may have I-girders or box cross-sections: in any case curved girders are subjected to twisting moment, associated with bending, even for dead loads. Moreover, in thin-walled sections the influence of non-uniform torsion becomes sizable with respect to Saint Venant torsion, modifying the state of tangential stresses in the section and introducing axial stresses due to warping being prevented. Open sections of I-girder bridges are especially subject to these phenomena and warping can be significant n…
An upper bound of the index of an equilibrium point in the plane
2012
Abstract We give an upper bound of the index of an isolated equilibrium point of a C 1 vector field in the plane. The vector field is decomposed in gradient and Hamiltonian components. This decomposition is related with the Loewner vector field. Associated to this decomposition we consider the set Π where the gradient and Hamiltonian components are linearly dependent. The number of branches of Π starting at the equilibrium point determines the upper bound of the index.
Evanescent wave approximation for non-Hermitian Hamiltonians
2020
The counterpart of the rotating wave approximation for non-Hermitian Hamiltonians is considered, which allows for the derivation of a suitable effective Hamiltonian for systems with some states undergoing decay. In the limit of very high decay rates, on the basis of this effective description we can predict the occurrence of a quantum Zeno dynamics, which is interpreted as the removal of some coupling terms and the vanishing of an operatorial pseudo-Lamb shift.
Topology driven g-factor tuning in type-II quantum dots
2017
We investigate how the voltage control of the exciton lateral dipole moment induces a transition from singly to doubly connected topology in type-II InAs/GaAsxSb1−x quantum dots. The latter causes visible Aharonov-Bohm oscillations and a change of the exciton g factor, which are modulated by the applied bias. The results are explained in the frame of realistic →k⋅→p and effective Hamiltonian models and could open a venue for new spin quantum memories beyond the InAs/GaAs realm.
Extension of the MIRS computer package for the modeling of molecular spectra : from effective to full ab initio ro-vibrational hamiltonians in irredu…
2012
The MIRS software for the modeling of ro-vibrational spectra of polyatomic molecules was considerably extended and improved. The original version (Nikitin, et al. JQSRT, 2003, pp. 239--249) was especially designed for separate or simultaneous treatments of complex band systems of polyatomic molecules. It was set up in the frame of effective polyad models by using algorithms based on advanced group theory algebra to take full account of symmetry properties. It has been successfully used for predictions and data fitting (positions and intensities) of numerous spectra of symmetric and spherical top molecules within the vibration extrapolation scheme. The new version offers more advanced possib…