典型文献
Computational Characterization of Nanosystems
文献摘要：
Nanosystems play an impor-tant role in many applica-tions.Due to their complex-ity,it is challenging to accu-rately characterize their struc-ture and properties.An im-portant means to reach such a goal is computational simulation,which is grounded on ab initio electronic structure calcula-tions.Low scaling and accurate electronic-structure algorithms have been developed in recent years.Especially,the efficiency of hybrid density functional calculations for periodic systems has been significantly improved.With electronic structure information,simulation methods can be developed to directly obtain experimentally comparable data.For example,scanning tunneling microscopy images can be effectively simulated with advanced algorithms.When the system we are interested in is strongly coupled to environment,such as the Kondo effect,solving the hierarchical equations of motion turns out to be an effective way of computational characterization.Furthermore,the first principles simulation on the excited state dynam-ics rapidly emerges in recent years,and nonadiabatic molecular dynamics method plays an important role.For nanosystem involved chemical processes,such as graphene growth,mul-tiscale simulation methods should be developed to characterize their atomic details.In this review,we review some recent progresses in methodology development for computational characterization of nanosystems.Advanced algorithms and software are essential for us to better understand of the nanoworld.
文献关键词：
中图分类号：
作者姓名：
Xiongzhi Zeng;Wei Hu;Xiao Zheng;Jin Zhao;Zhenyu Li;Jinlong Yang
作者机构：
Hefei National Laboratory for Physical Sciences at the Microscale,University of Science and Technology of China,Hefei 230026,China
文献出处：
引用格式：
[1]Xiongzhi Zeng;Wei Hu;Xiao Zheng;Jin Zhao;Zhenyu Li;Jinlong Yang-.Computational Characterization of Nanosystems)[J].化学物理学报（英文版）,2022(01):1-15
A类：
Nanosystems,tiscale,nanoworld
B类：
Computational,Characterization,role,many,applica,Due,their,complex,challenging,rately,characterize,properties,An,means,reach,such,goal,computational,simulation,which,grounded,initio,electronic,structure,Low,scaling,accurate,algorithms,have,been,developed,recent,years,Especially,efficiency,hybrid,density,functional,calculations,periodic,has,significantly,improved,With,information,methods,directly,obtain,experimentally,comparable,data,For,example,scanning,tunneling,microscopy,images,effectively,simulated,advanced,When,we,interested,strongly,coupled,environment,Kondo,solving,hierarchical,equations,motion,turns,out,way,characterization,Furthermore,first,principles,excited,state,rapidly,emerges,nonadiabatic,molecular,dynamics,plays,important,involved,chemical,processes,graphene,growth,should,atomic,details,In,this,review,some,progresses,methodology,development,nanosystems,Advanced,software,essential,us,better,understand
AB值：
0.544343
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