Search results for "physics.comp-ph"
showing 10 items of 115 documents
Hydrodynamic Modeling of Transport and Noise Phenomena in Bipolar Two-Terminal Silicon Structures
1998
International audience
Multiscale model approach for magnetization dynamics simulations
2016
Simulations of magnetization dynamics in a multiscale environment enable the rapid evaluation of the Landau-Lifshitz-Gilbert equation in a mesoscopic sample with nanoscopic accuracy in areas where such accuracy is required. We have developed a multiscale magnetization dynamics simulation approach that can be applied to large systems with spin structures that vary locally on small length scales. To implement this, the conventional micromagnetic simulation framework has been expanded to include a multiscale solving routine. The software selectively simulates different regions of a ferromagnetic sample according to the spin structures located within in order to employ a suitable discretization…
Stochastic Galerkin method for cloud simulation
2018
AbstractWe develop a stochastic Galerkin method for a coupled Navier-Stokes-cloud system that models dynamics of warm clouds. Our goal is to explicitly describe the evolution of uncertainties that arise due to unknown input data, such as model parameters and initial or boundary conditions. The developed stochastic Galerkin method combines the space-time approximation obtained by a suitable finite volume method with a spectral-type approximation based on the generalized polynomial chaos expansion in the stochastic space. The resulting numerical scheme yields a second-order accurate approximation in both space and time and exponential convergence in the stochastic space. Our numerical results…
Extended two-body problem for rotating rigid bodies
2021
A new technique that utilizes surface integrals to find the force, torque and potential energy between two non-spherical, rigid bodies is presented. The method is relatively fast, and allows us to solve the full rigid two-body problem for pairs of spheroids and ellipsoids with 12 degrees of freedom. We demonstrate the method with two dimensionless test scenarios, one where tumbling motion develops, and one where the motion of the bodies resemble spinning tops. We also test the method on the asteroid binary (66391) 1999 KW4, where both components are modelled either as spheroids or ellipsoids. The two different shape models have negligible effects on the eccentricity and semi-major axis, but…
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
2013
Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly-tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen bond network in water. Here, we present new insights into the nature of local interactions in water obtained using a novel energy decomposition method. Our simulations reveal that while a water molecule forms, on average, two strong donor and two strong acceptor bonds, there is a significant asymmetry in the energy of these contacts. We demonstrate that this asymmetry is a result of small instantaneous distortions of hydrogen bonds, which appear as fluctuations on …
The planar two-body problem for spheroids and disks
2021
We outline a new method suggested by Conway (2016) for solving the two-body problem for solid bodies of spheroidal or ellipsoidal shape. The method is based on integrating the gravitational potential of one body over the surface of the other body. When the gravitational potential can be analytically expressed (as for spheroids or ellipsoids), the gravitational force and mutual gravitational potential can be formulated as a surface integral instead of a volume integral, and solved numerically. If the two bodies are infinitely thin disks, the surface integral has an analytical solution. The method is exact as the force and mutual potential appear in closed-form expressions, and does not invol…
Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment
2014
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function $f(r_{12})$ depending on the interelectronic distance $r_{12}$. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems we make an analysis of the wave function in t…
Long-range interactions and the sign of natural amplitudes in two-electron systems
2013
In singlet two-electron systems the natural occupation numbers of the one-particle reduced density matrix are given as squares of the natural amplitudes which are defined as the expansion coefficients of the two-electron wave function in a natural orbital basis. In this work we relate the sign of the natural amplitudes to the nature of the two-body interaction. We show that long-range Coulomb-type interactions are responsible for the appearance of positive amplitudes and give both analytical and numerical examples that illustrate how the long-distance structure of the wave function affects these amplitudes. We further demonstrate that the amplitudes show an avoided crossing behavior as func…
Many-body perturbation theory calculations using the yambo code
2019
Abstract yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo’s capabilities include the calculation of linear response quantities (both independent-particle and including electron–hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron–phonon i…
Fourier-transform spectroscopy and relativistic electronic structure calculation on the $c^3��^+$ state of KCs
2021
The Ti:Saphire laser operated within 13800 - 11800 cm$^{-1}$ range was used to excite the $c^3��^+$ state of KCs molecule directly from the ground $X^1��^+$ state. The laser-induced fluorescence (LIF) spectra of the $c^3��^+ \rightarrow a^3��^+$ transition were recorded with Fourier-transform spectrometer within 8000 to 10000 cm$^{-1}$ range. Overall 673 rovibronic term values belonging to both $e/f$-components of the $c^3��^+(��=1^{\pm})$ state of $^{39}$KCs, covering vibrational levels from $v$ = 0 to about 45, and rotational levels $J\in [11,149]$ were determined with the accuracy of about 0.01 cm$^{-1}$; among them 7 values for $^{41}$KCs. The experimental term values with $v\in [0,22]$…