摘要
The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them.The description of such heterogeneous components requires the development and deployment of first principles methods,coupled to appropriate dynamical descriptions of matter and advanced sampling techniques,in order to capture all the relevant length and time scales of importance to the materials’performance.It is thus essential to build simple,streamlined computational schemes for the prediction and design of multiple properties of broad classes of materials,by developing interoperable codes which can be efficiently coupled to each other to perform complex tasks.We discuss the use of interoperable codes to simulate the structural and spectroscopic characterization of materials,including chemical reactions for catalysis,the description of defects for quantum information science,and heat and charge transport.
基金
This work was supported by MICCoM,as part of the Computational Materials Sciences Program funded by the U.S.Department of Energy,Office of Science,Basic Energy Sciences,Materials Sciences,and Engineering Division through Argonne National Laboratory
This research used resources of the National Energy Research Scientific Computing Center(NERSC),a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No.DE-AC02-05CH11231
resources of the Argonne Leadership Computing Facility,which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357
resources of the University of Chicago Research Computing Center。
