文档介绍：Nobel Lecture: Electronic structure of matterDwave functionsand density functionals*W. KohnDepartment of Physics, University of California, Santa Barbara, California 93106[S0034-6861(99)00505-X]CONTENTSI. Introduction 1253II. Schroèdinger Wave FunctionsDFew versus ManyElectrons 1255A. Few-electron systemsDthe H2molecule 1256B. Many electronsDencountering an exponentialwall 1257C. Some meta-physical-chemical considerations 1257III. Density-Functional TheoryDBackground 1258IV. The Hohenberg-Kohn Formulation of Density-Functional Theory 1259A. The densityn(r) as the basic variable 1259B. The Hohenberg-Kohn variational principle 1260C. The self-consistent Kohn-Sham equations 1260V. Approximation ******@n(r)#: from Mathematics toPhysical Science 1262A. The local-density approximation (LDA) 1262B. Beyond the local-density approximation 1263VI. Generalizations and Quantitative Applications 1264A. Generalizations 1264B. Applications 1265VII. Concluding Remarks 1265References 1265I. INTRODUCTIONThe citation for my share of the 1998 Nobel Prize inChemistry refers to the ``development of the density-functional theory.'' The initial work on Density-Functional Theory (DFT) was reported in two publica-tions: the ?rst with Pierre Hohenberg (Hohenberg andKohn, 1964) and the next with Lu J. Sham (Kohn andSham, 1965). This was almost 40 years after E. Schroè-dinger (1926) published his ?rst epoch-making papermarking the beginning of wave mechanics. The Thomas-Fermi theory, the most rudimentary form of DFT, wasput forward shortly afterwards (Fermi, 1927; Thomas,1927) and received only modest is an oral tradition that, shortly after Schroèd-inger's equation for the electronic wave functionChadbeen put forward and spectacularly validated for smallsystems like He and H2, P. M. Dirac declared that chem-istry e to an endDits content was entirely con-tained in that powerful equation. Too bad, he is said tohave added, that in almost all ca