Search results for " mechanics"
showing 10 items of 5066 documents
Multimode time-dependent gyrotron equations for different time scales
2017
The work of H.K. was supported by the European Regional Development Funding of the Project No. 1.1.1.1/ 16/A/004.
Two-neutron correlations at small relative momenta in ^40Ar + ^197Au collisions at 60 MeV/nucleon
2000
Two-neutron correlation functions are measured in the 40Ar + 197Au reaction at 60 MeV/nucleon to study the space-time characteristics of neutron emitting sources. The source temperatures and velocities are deduced by fitting the single-neutron energy spectra with a three-source model. A comparison of the correlation data with the predictions of the model of moving sources and with the dynamical Landau-Vlasov model suggests the relevance of a multisource description. Particular care has been paid to the influence of the relative source abundance on the shape of the correlation function.
Self-consistent non-stationary theory of the gyrotron
2016
For a long time, the gyrotron theory was developed assuming that the transit time of electrons through the interaction space is much shorter than the cavity fill time. Correspondingly, it was assumed that during this transit time, the amplitude of microwave oscillations remains constant. A recent interest to such additional effects as the after-cavity interaction between electrons and the outgoing wave in the output waveguide had stimulated some studies of the beam-wave interaction processes over much longer distances than a regular part of the waveguide which serves as a cavity in gyrotrons. Correspondingly, it turned out that the gyrotron theory free from the assumption about constant amp…
Thermal cloaking of complex objects with the neutral inclusion and the coordinate transformation methods
2019
We explore the cloaking of a complex shape by either the neutral inclusion or the transformation thermodynamics (TT) methods. Thin cloaks are built and the heat cloaking efficiency is investigated for both the steady-state and the transient regimes. We show that the neutral inclusion cloak is more efficient in both regimes, though it has the drawback that the thermal conductivity of the cloaked shape must be known. In practice, the neutral inclusion method is more flexible and easier to implement than the coordinate transformation method, especially for complex shapes.We explore the cloaking of a complex shape by either the neutral inclusion or the transformation thermodynamics (TT) methods…
Diagrammatic Expansion for Positive Spectral Functions in the Steady-State Limit
2019
Recently, a method was presented for constructing self-energies within many-body perturbation theory that are guaranteed to produce a positive spectral function for equilibrium systems, by representing the self-energy as a product of half-diagrams on the forward and backward branches of the Keldysh contour. We derive an alternative half-diagram representation that is based on products of retarded diagrams. Our approach extends the method to systems out of equilibrium. When a steady-state limit exists, we show that our approach yields a positive definite spectral function in the frequency domain.
Laser control in open molecular systems: STIRAP and Optimal Control
2007
We examine the effect of dissipation on the laser control of a process that transforms a state into a superposed state. We consider a two-dimensional double well of a single potential energy surface. In the context of reactivity, the objective of the control is the localization in a given well, for instance the creation of an enantiomeric form whereas for quantum gates, this control corresponds to one of the transformation of the Hadamard gate. The environment is either modelled by coupling few harmonic oscillators (up to five) to the system or by an effective interaction with an Ohmic bath. In the discrete case, dynamics is carried out exactly by using the coupled harmonic adiabatic channe…
Communication: multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure.
2014
The novel multireference equation-of-motion coupled-cluster (MREOM-CC) approaches provide versatile and accurate access to a large number of electronic states. The methods proceed by a sequence of many-body similarity transformations and a subsequent diagonalization of the transformed Hamiltonian over a compact subspace. The transformed Hamiltonian is a connected entity and preserves spin- and spatial symmetry properties of the original Hamiltonian, but is no longer Hermitean. The final diagonalization spaces are defined in terms of a complete active space (CAS) and limited excitations (1h, 1p, 2h, …) out of the CAS. The methods are invariant to rotations of orbitals within their respective…
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
2016
International audience; A fully polarizable implementation of the hybrid Quantum Mechanics/Molecular Mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent 1 relaxation of both the MM induced dipoles and the QM electronic density is used for ground state energies and extended to electronic excitations in the framework of Time-Dependent Density Functional Theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET30 scale is presented. Th…
Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect
2014
We present a full quantum-mechanical study of the laser control of the radiationless decay between the B3u(nπ(*)) and B2u(ππ(*)) states of pyrazine using the dynamic Stark effect. In contrast to our previous study [Sala et al., J. Chem. Phys. 140, 194309 (2014)], where a four-dimensional model was used, all the 24 degrees of freedom are now included in order to test the robustness of the strategy of control. Using a vibronic coupling Hamiltonian model in a diabatic representation, the multi-layer version of the multi-configuration time-dependent Hartree method is exploited to propagate the corresponding wave packets. We still observe a trapping of the wavepacket on the B2u(ππ(*)) potential …
Introducing Memory in Coarse-Grained Molecular Simulations
2021
[Image: see text] Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in the development of systematic CG models in soft matter simulation. Starting from the seminal idea of simple time-scale mapping, there have been many efforts over the years toward establishing a meticulous connection between the CG and fine-grained (FG) dynamics based on fundamental statistical mechanics approaches. One of the most successful attempts in this context has been the development of CG models based on the Mori–Zwanzig (MZ) theory, where the resulting equation of motion has the form of a generalized Langevin equation (GLE) and closely preserves the underlying FG dynamics. In…