Search results for "Computational physics"
showing 10 items of 725 documents
ON the NATURE of HYDROSTATIC EQUILIBRIUM in GALAXY CLUSTERS
2016
In this paper we investigate the level of hydrostatic equilibrium (HE) in the intra-cluster medium of simulated galaxy clusters, extracted from state-of-the-art cosmological hydrodynamical simulations performed with the Smoothed-Particle-Hydrodynamic code GADGET-3. These simulations include several physical processes, among which stellar and AGN feedback, and have been performed with an improved version of the code that allows for a better description of hydrodynamical instabilities and gas mixing processes. Evaluating the radial balance between the gravitational and hydrodynamical forces, via the gas accelerations generated, we effectively examine the level of HE in every object of the sam…
Interference-assisted resonant detection of axions
2018
Detection schemes for the quantum chromodynamics axions and other axion-like particles in light-shining-through-a-wall (LSW) experiments are based on the conversion of these particles into photons in a magnetic field. An alternative scheme may involve the detection via a resonant atomic or molecular transition induced by resonant axion absorption. The signal obtained in this process is second order in the axion-electron interaction constant but may become first order if we allow interference between the axion-induced transition amplitude and the transition amplitude induced by the electromagnetic radiation that produces the axions.
A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods
1999
Vertical ionization potentials can be obtained from existing computer programs for the high-level treatment of excited states by simply including a continuum orbital in the basis set. Exploiting this feature easily allows final state energies for ionized states to be calculated at several previously untested levels of theory that go beyond the equation-of-motion coupled-cluster singles and doubles model. Values obtained for N2, CO, and F2 with the most theoretically complete approximations studied here (those based on the CCSDT-3 and CC3 parametrizations of the neutral ground state) are in excellent agreement with experiment when a large basis set is used.
Effective-field-theory predictions of the muon-deuteron capture rate
2018
We quantify the theoretical uncertainties of chiral effective-field-theory predictions of the muon-deuteron capture rate. Theoretical error estimates of this low-energy process is important for a reliable interpretation of forthcoming experimental results by the MuSun collaboration. Specifically, we estimate the three dominant sources of uncertainties that impact theoretical calculations of this rate: those resulting from uncertainties in the pool of fit data used to constrain the coupling constants in the nuclear interaction, those due to the truncation of the effective field theory, and those due to uncertainties in the axial radius of the nucleon. For the capture rate into the ${}^1S_0$ …
Force probe simulations using a hybrid scheme with virtual sites.
2017
Hybrid simulations, in which a part of the system is treated with atomistic resolution and the remainder is represented on a coarse-grained level, allow for fast sampling while using the accuracy of atomistic force fields. We apply a hybrid scheme to study the mechanical unfolding and refolding of a molecular complex using force probe molecular dynamics (FPMD) simulations. The degrees of freedom of the solvent molecules are treated in a coarse-grained manner while atomistic resolution is retained for the solute. The coupling between the solvent and the solute is provided using virtual sites. We test two different common coarse-graining procedures, the iterative Boltzmann inversion method an…
3D-simulation studies of the modified magnetic multipole structure for an electron cyclotron resonance ion source
2004
Experiments have shown that efficient operation of an electron cyclotron resonance ion source requires that the magnetic field fulfills the so-called scaling laws. In most cases the requirements for the radial magnetic field, i.e. the strength of the magnetic multipole are the most difficult to satisfy. This is due to the fact that the multipole is usually produced from permanent magnets, which makes a value of 1.3 T feasible. One possible solution to increase the multipole field is the so-called Modified MultiPole Structure (JYFL-MMPS). This new idea makes it possible to increase the magnetic field at the places where the plasma flux is in contact with the plasma chamber wall. In this arti…
Continuous-Variable Tomography of Solitary Electrons
2019
A method for characterising the wave-function of freely-propagating particles would provide a useful tool for developing quantum-information technologies with single electronic excitations. Previous continuous-variable quantum tomography techniques developed to analyse electronic excitations in the energy-time domain have been limited to energies close to the Fermi level. We show that a wide-band tomography of single-particle distributions is possible using energy-time filtering and that the Wigner representation of the mixed-state density matrix can be reconstructed for solitary electrons emitted by an on-demand single-electron source. These are highly localised distributions, isolated fro…
Automated Electron Diffraction Tomography
2012
Ab-initio structure analysis by electron diffraction is hampered by two major problems: insufficient number of reflections sampled and an intensity alteration by dynamical scattering contribution or beam damage. Thus, in recent years the principles of automated diffraction tomography (ADT) allowing systematic reciprocal space sampling and automated data analysis were developed. Here the basic ideas of ADT and its general applicability will be discussed along with some examples of solved structures.
Automated diffraction tomography combined with electron precession: a new tool forab initionanostructure analysis
2009
AbstractThree-dimensional electron diffraction data was collected with our recently developed module for automated diffraction tomography and used to solve inorganic as well as organic crystal structuresab initio. The diffraction data, which covers nearly the full relevant reciprocal space, was collected in the standard nano electron diffraction mode as well as in combination with the precession technique and was subsequently processed with a newly developed automated diffraction analysis and processing software package. Non-precessed data turned out to be sufficient forab initiostructure solution by direct methods for simple crystal structures only, while precessed data allowed structure s…
Ferroelectric Domain Walls in BaTiO3: Fingerprints in XRPD Diagrams and Quantitative HRTEM Image Analysis
1997
The structure of ferroelectric domain walls in BaTiO3 has been investigated through two complementary approaches, a global one by the fine analysis of X-ray diffraction patterns, the other essentially local via a quantitative image analysis method developed and applied to High Resolution Transmission Electron Microscopy images. These two original approaches converge towards a clear description of 90○ walls which are shown to be a 4–6 nm wide region where the crystallographic discontinuity is accommodated by irregular atomic displacements. The results given here demonstrate that the usual structural theoretical description of walls commonly accepted for energy calculations are far too simpli…