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Towards an efficient multiscale modeling of low-dimensional reactive systems: study of numerical closure procedures
efficient multiscale modeling low-dimensional reactive systems numerical closure procedures Computational Physics
2012/4/27
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountere...
Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: an efficient ab initio approach
Li isotope fractionation equilibrium minerals aqueous
2011/8/11
Abstract: The mass-dependent equilibrium stable isotope fractionation between different materials is an important geochemical process. Here we present an efficient method to compute the isotope fracti...
Efficient linear scaling method for computing the thermal conductivity of disordered materials
Efficient linear scaling method thermal conductivity of disordered materials
2010/11/18
An efficient order−N real-space Kubo approach is developed for the calculation of the thermal
conductivity of complex disordered materials. The method, which is based on the Chebyshev polyno-mi...
Efficient Algorithm for Asymptotics-Based CI and Electronic Structure of Transition Metal Atoms
Efficient Algorithm Asymptotics-Based CI Electronic Structure Transition Metal Atoms
2010/10/19
Asymptotics-based CI methods1 are a class of Configuration-Interaction (CI) methods for atoms which reproduce,at fixed finite subspace dimension, the exact Schr¨odinger eigenstates in the limit of fix...