Density Functional Theory: A Personal View

摘要: A practical definition of “strongly correlated” systems covers those that cannot be described well by density functional (DF) theory. DF theory has become an indispensable part computational condensed matter physics and chemistry, but its origins go back to the early years quantum mechanics in late 1920s, this chapter is devoted a historical view development. Thomas Fermi recognized electron as basic variable, Dirac showed already 1930 state atom completely determined density; it not necessary specify wave function. We follow development these ideas following decades single-particle equations Kohn Sham 1965. Many details history are known, even specialists field. The single application discussed Be2, which was perhaps first unexpected prediction on small molecules proved correct.