Search results for "Computational physics"
showing 10 items of 725 documents
A numerical method for imaging of biological microstructures by VHF waves
2013
Imaging techniques give a fundamental support to medical diagnostics during the pathology discovery as well as for the characterization of biological structures. The imaging methods involve electromagnetic waves in a frequency range that spans from some Hz to GHz and over. Most of these methods involve scanning of wide human body areas even if only small areas need to be analyzed. In this paper, a numerical method to evaluate the shape of micro-structures for application in the medical field, with a very low invasiveness for the human body, is proposed. A flexible thin-wire antenna radiates the VHF waves and then, by measuring the spatial magnetic field distribution it is possible to recons…
Modeling the properties of uranium-based single ion magnets
2013
We analyze the magnetic behavior of the five uranium-based SIMs reported in the literature. By combining a corrected crystal field model with the magnetic experimental data, we obtain the lowest-lying magnetic levels and the associated wave functions of the nanomagnets, which are found to be compatible with the observed SMM behavior. Additionally, this approach has allowed us to propose some geometrical considerations and practical advice for experimentalists aiming for the rational design of SIMs and spin qubits based on uranium.
Testing the X-IFU calibration requirements: an example for quantum efficiency and energy resolution
2018
With its array of 3840 Transition Edge Sensors (TESs) operated at 90 mK, the X-Ray Integral Field Unit (X-IFU) on board the ESA L2 mission Athena will provide spatially resolved high-resolution spectroscopy (2.5 eV FWHM up to 7 keV) over the 0.2 to 12 keV bandpass. The in-flight performance of the X-IFU will be strongly affected by the calibration of the instrument. Uncertainties in the knowledge of the overall system, from the filter transmission to the energy scale, may introduce systematic errors in the data, which could potentially compromise science objectives - notably those involving line characterisation e.g. turbulence velocity measurements - if not properly accounted for. Defining…
Ultimate field-free molecular alignment by combined adiabatic-impulsive field design
2008
We show that a laser pulse designed as an adiabatic ramp followed by a kick allows one to reach a perfect postpulse molecular alignment, free of saturation. The mechanism is based on an optimized distribution of the energy between a weakly efficient but non saturating adiabatic ramp and an efficient but saturating impulsive field. Unprecedent degrees of alignment are predicted using state-of-the-art pulse shaping techniques and non-destructive field intensities. The scheme can be extended to reach high degrees of orientation of polar molecules using designed half-cycle pulses.
Efficient and Long-Lived Field-Free Orientation of Molecules by a Single Hybrid Short Pulse
2005
We show that a combination of a half-cycle pulse and a short nonresonant laser pulse produces a strongly enhanced postpulse orientation. Robust transients that display both efficient and long-lived orientation are obtained. The mechanism is analyzed in terms of optimal oriented target states in finite Hilbert subspaces and shows that hybrid pulses can prove useful for other control issues.
Efficient and portable acceleration of quantum chemical many-body methods in mixed floating point precision using OpenACC compiler directives
2016
It is demonstrated how the non-proprietary OpenACC standard of compiler directives may be used to compactly and efficiently accelerate the rate-determining steps of two of the most routinely applied many-body methods of electronic structure theory, namely the second-order M{\o}ller-Plesset (MP2) model in its resolution-of-the-identity (RI) approximated form and the (T) triples correction to the coupled cluster singles and doubles model (CCSD(T)). By means of compute directives as well as the use of optimized device math libraries, the operations involved in the energy kernels have been ported to graphics processing unit (GPU) accelerators, and the associated data transfers correspondingly o…
Quantum dynamics by the constrained adiabatic trajectory method
2011
We develop the constrained adiabatic trajectory method (CATM) which allows one to solve the time-dependent Schr\"odinger equation constraining the dynamics to a single Floquet eigenstate, as if it were adiabatic. This constrained Floquet state (CFS) is determined from the Hamiltonian modified by an artificial time-dependent absorbing potential whose forms are derived according to the initial conditions. The main advantage of this technique for practical implementation is that the CFS is easy to determine even for large systems since its corresponding eigenvalue is well isolated from the others through its imaginary part. The properties and limitations of the CATM are explored through simple…
Floquet engineering the band structure of materials with optimal control theory
2022
We demonstrate that the electronic structure of a material can be deformed into Floquet pseudo-bands with arbitrarily tailored shapes. We achieve this goal with a novel combination of quantum optimal control theory and Floquet engineering. The power and versatility of this framework is demonstrated here by utilizing the independent-electron tight-binding description of the $\pi$ electronic system of graphene. We show several prototype examples focusing on the region around the K (Dirac) point of the Brillouin zone: creation of a gap with opposing flat valence and conduction bands, creation of a gap with opposing concave symmetric valence and conduction bands -- which would correspond to a m…
A meshless method for compressible flows with the HLLC Riemann solver
2014
The HLLC Riemann solver, which resolves both the shock waves and contact discontinuities, is popular to the computational fluid dynamics community studying compressible flow problems with mesh methods. Although it was reported to be used in meshless methods, the crucial information and procedure to realise this scheme within the framework of meshless methods were not clarified fully. Moreover, the capability of the meshless HLLC solver to deal with compressible liquid flows is not completely clear yet as very few related studies have been reported. Therefore, a comprehensive investigation of a dimensional non-split HLLC Riemann solver for the least-square meshless method is carried out in t…
Density functional theory calculations on magnetic properties of actinide compounds
2010
We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT+U). We have shown that the 3-k magnetic structure of UO2 is the lowest in energy for the Hubbard parameter value of U=4.6 eV (and J=0.5 eV) consistent with experiments when Dudarev's formalism is used. In contrast to UO2, UN and PuO2 show no trend for a distortion towards rhombohedral structure and, thus, no complex 3-k magnetic structure is to be anticipated in these materials.