固体电子结构从理论到计算程序详解.PDF

固体电子结构：从理论到计算程序 Electronic Structure: from theory to source code Condensed matter theorists extensively employ in their research ab initio atomistic simulations as implemented in a number of widely available software codes. Most often these tools are used as black boxes with little or only partial knowledge of the practical implementation of the general theoretical ideas they are based on. This is a particularly severe drawback when new theoretical developments, analysis tools or computational experiments can not be pursued due to the lack of insight on the internal structure of the employed research software. This course, as a special course in the computational physics, is to teach students how the density functional theory becomes a code, which can be used as a powerful tool to study the electronic structure of solid. The aim of this course is to address the above mentioned issue providing the students with a detailed knowledge of the internal design of state of the art electronic structure codes, filling the gap that exists between the knowledge of the general principles underlying modern atomistic simulations and their practical implementation in actual codes. Tools and codes available in the Open Source Quantum ESPRESSO software distribution will be used as working examples. 教师风采 龚新高 复旦大学 谢希德特聘教授 1999 年杰出青年基金获得者，国家重大科学研究计划首席科 学家，长期从事计算物理教学和科研工作。 Stefano de Gironcoli ，Professor ，International School for advanced studies, Trieste, Italy. He is the expert in the computational condensed matter physics, the key authors for the Quantum Expresso code, an huge package for the first principle calculation of electronic structure of soli