Search results for "Equations Of Motion"
showing 10 items of 143 documents
Control of Electron Motion in a Molecular Ion: Dynamical Creation of a Permanent Electric Dipole
2007
The dynamics of a diatomic one-dimensional homonuclear molecule driven by a two-laser field is investigated beyond the usual fixed nuclei approximation. The dynamics of the nuclei is treated by means of Newton equations of motion; the full quantum description is used for the single active electron. The first laser pulse (pump) excites vibrations of the nuclei, while the second very short pulse (probe) has the role of confining the electron around one of the nuclei. We show how to use the radiation scattered in these conditions by the molecule to achieve real-time control of the molecular dynamics.
Theory of vibrational anomalies in glasses
2015
Abstract The theory of elasticity with spatially fluctuating elastic constants (heterogeneous-elasticity theory) is reviewed. It is shown that the vibrational anomalies associated with the boson peak can be qualitatively and quantitatively explained in terms of this theory. Two versions of a mean-field theory for solving the stochastic equation of motion are presented: the coherent-potential approximation (CPA) and the self-consistent Born approximation (SCBA). It is shown that the latter is included in the former in the Gaussian and weak-disorder limit. We are able to discuss and explain cases in which the change of the vibrational spectrum by varying an external parameter can be accounted…
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations.
2015
We present a formalism and an implementation for calculating spin-orbit couplings (SOCs) within the EOM-CCSD (equation-of-motion coupled-cluster with single and double substitutions) approach. The following variants of EOM-CCSD are considered: EOM-CCSD for excitation energies (EOM-EE-CCSD), EOM-CCSD with spin-flip (EOM-SF-CCSD), EOM-CCSD for ionization potentials (EOM-IP-CCSD) and electron attachment (EOM-EA-CCSD). We employ a perturbative approach in which the SOCs are computed as matrix elements of the respective part of the Breit-Pauli Hamiltonian using zeroth-order non-relativistic wave functions. We follow the expectation-value approach rather than the response-theory formulation for p…
Equation-of-motion coupled cluster perturbation theory revisited
2014
The equation-of-motion coupled cluster (EOM-CC) framework has been used for deriving a novel series of perturbative corrections to the coupled cluster singles and doubles energy that formally con- verges towards the full configuration interaction energy limit. The series is based on a Møller-Plesset partitioning of the Hamiltonian and thus size extensive at any order in the perturbation, thereby rem- edying the major deficiency inherent to previous perturbation series based on the EOM-CC ansatz. © 2014 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4873138]
Derivation of transient relativistic fluid dynamics from the Boltzmann equation
2012
In this work we present a general derivation of relativistic fluid dynamics from the Boltzmann equation using the method of moments. The main difference between our approach and the traditional 14-moment approximation is that we will not close the fluid-dynamical equations of motion by truncating the expansion of the distribution function. Instead, we keep all terms in the moment expansion. The reduction of the degrees of freedom is done by identifying the microscopic time scales of the Boltzmann equation and considering only the slowest ones. In addition, the equations of motion for the dissipative quantities are truncated according to a systematic power-counting scheme in Knudsen and inve…
Kadanoff-Baym approach to time-dependent quantum transport in AC and DC fields
2010
We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green's function on the Keldysh contour is solved using different conserving many-body approximations for the self-energy. Our formulation incorporates basic conservation laws, such as particle conservation, and includes both initial correlations and initial embedding effects, without restrictions on the time-dependence of the external driving field. We present results for the time-dependent density, current and dipole moment for a correlated tight binding chain connected to one-dimensional non-interacting leads exposed to DC …
Electron Induced Massive Dynamics of Magnetic Domain Walls
2019
We study the dynamics of domain walls (DWs) in a metallic, ferromagnetic nanowire. We develop a Keldysh collective coordinate technique to describe the effect of conduction electrons on rigid magnetic structures. The effective Lagrangian and Langevin equations of motion for a DW are derived. The DW dynamics is described by two collective degrees of freedom: position and tilt-angle. The coupled Langevin equations therefore involve two correlated noise sources, leading to a generalized fluctuation-dissipation theorem (FDT). The DW response kernel due to electrons contains two parts: one related to dissipation via FDT, and another `inertial' part. We prove that the latter term leads to a mass …
Laser-driven quantum magnonics and terahertz dynamics of the order parameter in antiferromagnets
2017
The impulsive generation of two-magnon modes in antiferromagnets by femtosecond optical pulses, so-called femto-nanomagnons, leads to coherent longitudinal oscillations of the antiferromagnetic order parameter that cannot be described by a thermodynamic Landau-Lifshitz approach. We argue that this dynamics is triggered as a result of a laser-induced modification of the exchange interaction. In order to describe the oscillations we have formulated a quantum mechanical description in terms of magnon pair operators and coherent states. Such an approach allowed us to} derive an effective macroscopic equation of motion for the temporal evolution of the antiferromagnetic order parameter. An impli…
Semiquantum molecular dynamics simulation of thermal properties and heat transport in low-dimensional nanostructures
2012
We present a detailed description of the semi-quantum approach to the molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian equations of motion in which the quantum effects are introduced through random Langevin-like forces with a specific power spectral density (the color noise). The color noise describes the interaction of the molecular system with the thermostat. We apply this technique to the simulation of the thermal properties of different low-dimensional nanostructures. Within this approach, we simulate the specific heat and heat transport in carbon n…
Stochastic Analysis of a Nonlocal Fractional Viscoelastic Bar Forced by Gaussian White Noise
2017
Recently, a displacement-based nonlocal bar model has been developed. The model is based on the assumption that nonlocal forces can be modeled as viscoelastic (VE) long-range interactions mutually exerted by nonadjacent bar segments due to their relative motion; the classical local stress resultants are also present in the model. A finite element (FE) formulation with closed-form expressions of the elastic and viscoelastic matrices has also been obtained. Specifically, Caputo's fractional derivative has been used in order to model viscoelastic long-range interaction. The static and quasi-static response has been already investigated. This work investigates the stochastic response of the non…