【摘 要】
:
The Electronic Structure Library(ESL)is a new initiative to create an online repository of software for use within electronic structure codes.One of the aims of the ESL is to give members of the commu
论文部分内容阅读
The Electronic Structure Library(ESL)is a new initiative to create an online repository of software for use within electronic structure codes.One of the aims of the ESL is to give members of the community access to a diverse range of Kohn-Sham eigensolvers,in the form of fully functioning libraries.We focus on the libOMM library implementing the orbital minimization method,and discuss its efficiency for codes using a basis of finite-range atomic orbitals.
其他文献
Highly 3-and 4-cyclic subgraph topologies are detectable via calculation of eigenvectors associated with certain complex eigenvalues of Markov propagators.
Nonequilibrium thermodynamics(NET)concerns with transport processes.On a mesoscopic level and in terms of statistical descriptions of dynamics,various transport phenomena can all be quantitatively des
The shape and function of an axon is dependent on its cytoskeleton,including microtubules,neurofilaments and actin.Neurofilaments accumulate abnormally in axons in many neurological disorders.An early
Moving beyond the classical frameworks,like purely semimartingale based models,or no arbitrage theory with fixed probability spaces and a small number of assets,this minisymposium presents new directi
Estimating volatility from recent high frequency data,we revisit the question of the smoothness of the volatility process.Our main result is that log-volatility behaves essentially as a fractional Bro
Chinas dual trade regime is featured by heterogeneous production technologies.Processing trade uses higher proportion of imported goods in production composite; Whereas,production for normal exports a
芳基高价碘盐,Ar2I+X-是一类简单易得、环境友好的亲电性有机合成试剂。目前的研究中,芳基高价碘盐与众多亲电试剂反应主要提供芳基正离子得到芳基化产物。我们课题组利用芳基高价碘为原料,发现了一种合成邻位二取代苯环的新方法。利用高价碘试剂诱导的亲电环化反应,报道了三组份反应合成喹啉、喹唑啉等重要含氮杂环的新型合成方法。
In recent years,the direct coupling of the C-H bond has emerged as an ideal method for the formation of carbon–carbon(C–C)and carbon–heteroatom(C–X)bonds.This approach,due to its substantial benefits
The minisymposium concerns control of partial differential equations,analysis of stochastic systems and a population dynamic model.It is one of the series of minisymposia on the mathematical theory of
In this talk,I will report on recent works on the local exact controllability to trajectories of viscous fluids when the density is assumed to be nonconstant.This includes in particular the case of co