Search results for " Computational"
showing 10 items of 661 documents
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…
Route to chaos in the weakly stratified Kolmogorov flow
2019
We consider a two-dimensional fluid exposed to Kolmogorov’s forcing cos(ny) and heated from above. The stabilizing effects of temperature are taken into account using the Boussinesq approximation. The fluid with no temperature stratification has been widely studied and, although relying on strong simplifications, it is considered an important tool for the theoretical and experimental study of transition to turbulence. In this paper, we are interested in the set of transitions leading the temperature stratified fluid from the laminar solution [U∝cos(ny),0, T ∝ y] to more complex states until the onset of chaotic states. We will consider Reynolds numbers 0 < Re ≤ 30, while the Richardson numb…
A study of turbulent heat transfer in curved pipes by numerical simulation
2013
Abstract Turbulent heat transfer in curved pipes was studied by numerical simulation. Two curvatures δ (pipe radius a/curvature radius c) were considered, 0.1 and 0.3; results were also obtained for a straight pipe (δ = 0) for comparison purposes. A tract of pipe 5 diameters in length was chosen as the computational domain and was discretized by finite volume multiblock-structured grids of ∼5.3 × 106 hexahedral cells. Fully developed conditions were assumed; the friction velocity Reynolds number was 500, corresponding to bulk Reynolds numbers between 12 630 and ∼17 350 according to the curvature, while the Prandtl number was 0.86 (representative of saturated liquid water at 58 bar). Simulat…
Mass transfer in ducts with transpiring walls
2019
Abstract The problem of mass transfer in ducts with transpiring walls is analysed: the concepts of “solvent” and “solute” fluxes are introduced, all possible sign combinations for these fluxes are considered, and relevant examples from membrane processes such as electrodialysis, reverse osmosis and filtration are identified. Besides the dimensionless numbers commonly defined in studying flow and mass transfer problems, new dimensionless quantities appropriate to transpiration problems are introduced, and their limiting values, associated with “drying”, “desalting” and “saturation” conditions, are identified. A simple model predicting the Sherwood number Sh under all possible flux sign combi…
Atlas-Based Evaluation of Hemodynamic in Ascending Thoracic Aortic Aneurysms
2021
Atlas-based analyses of patients with cardiovascular diseases have recently been explored to understand the mechanistic link between shape and pathophysiology. The construction of probabilistic atlases is based on statistical shape modeling (SSM) to assess key anatomic features for a given patient population. Such an approach is relevant to study the complex nature of the ascending thoracic aortic aneurysm (ATAA) as characterized by different patterns of aortic shapes and valve phenotypes. This study was carried out to develop an SSM of the dilated aorta with both bicuspid aortic valve (BAV) and tricuspid aortic valve (TAV), and then assess the computational hemodynamic of virtual models ob…
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.
Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach
2021
Janus kinases (JAKs) are a family of proinflammatory enzymes able to mediate the immune responses and the inflammatory cascade by modulating multiple cytokine expressions as well as various growth factors. In the present study, the inhibition of the JAK-signal transducer and activator of transcription (STAT) signaling pathway is explored as a potential strategy for treating autoimmune and inflammatory disorders. A computationally driven approach aimed at identifying novel JAK inhibitors based on molecular topology, docking, and molecular dynamics simulations was carried out. For the best candidates selected, the inhibitory activity against JAK2 was evaluated in vitro. Two hit compounds with…