Multiscale dynamic transition of 2D metallic materials using the boundary element method
In this paper, a multiscale dynamic transition is analyzed for metallic materials. The boundary element method(BEM) is used in order to model macro and micro
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G3(MP2)//B3-SBK: A revision of a composite theory for calculations of thermochemical properties including some non-transition elements beyond the fourth period
The method referred to as G3(MP2)//B3-SBK corresponds to an upgrade of the combination of the G3(MP2)//B3 theory with a compact effective pseudopotential (CEP), originally referred
An energetic analysis of the Diels-Alder endo:exo selectivity reaction by using composite methods
The G3(MP2)-CEP and G3(MP2) theories are applied to analyze the energetic tendency of six Diels-Alder reactions. Different energetic data were analyzed in this paper calculated
Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation
The B3LYP functional was re-optimized using partially composite methods for the calculation of standard enthalpies of formation. Two initial methods (B3LYP-MCM1 and B3LYP-MCM2) differing in
Automatic Offloading of Cluster Accelerators
The sheer amount of computing resources required to run modern cloud workloads has put a lot of pressure on the design of power efficient cluster
Dynamic analysis of three-dimensional polycrystalline materials using BEM
A new computational framework to analyse the microscale dynamic behaviour of three-dimensionalpolycrystalline materials with different lattice structures is presented. The absence of analytical solutionsfor these
Analysis of three-dimensional hexagonal and cubic polycrystals using the boundary element method
This work presents the analysis of three-dimensional polycrystals in the microscale with different latticestructures, hexagonal closed package (HCP) and face centered cubic (FCC). In these
Elastic constants of ice I_h as described by semi-empirical water models (Editor’s Pick)
Using molecular dynamics simulations, we compute the elastic constants of ice I h for a set of 8 frequently used semi-empirical potentials for water, namely,
Uniaxial-deformation behavior of ice I h as described by the TIP4P/Ice and mW water models
Using molecular dynamics simulations, we assess the uniaxial deformation response of ice I h as described by two popular water models, namely, the all-atom TIP4P/Ice
CCES researcher receives WSCAD Best-Paper Award 2018
Bruno Honorio, João P. L. de Carvalho and Alexandro Baldassin, “On the Efficiency of Transactional Code Generation: A GCC Case Study”, WSCAD 2018 This paper
On the Efficiency of Transactional Code Generation: A GCC Case Study
Memory transactions are becoming more popular as chip manufacturers are building native support for their execution. Although current Intel and IBM microprocessors support transactions in
DOACROSS Parallelization based on Component Annotation and Loop-carried Probability
Although modern compilers implement many loop parallelization techniques, their application is typically restricted to loops that have no loop-carried dependences (DOALL) or that contain well-known