1、密度泛函理论- Density Functional Theory, DFTN 个电子3N 维 3N 个电子的密度3 维John PopleSir John Anthony Pople, KBE, FRS, (October 31, 1925 March 15, 2004) was a Nobel-Prize winning theoretical chemist. Born in Burnham-on-Sea, Somerset, England, he attended Bristol Grammar School. He won a scholarship to Trinity Coll
2、ege, Cambridge in 1943. He received his B. A. in 1946. Between 1945 and 1947 he worked at the Bristol Aeroplane Company. He then returned to Cambridge University and was awarded his doctorate degree in mathematics in 1951. He moved to the United States of America in 1964, where he lived the rest of
3、his life, though he retained British citizenship. Pople considered himself more of a mathematician than a chemist, but theoretical chemists consider him one of the most important of their number.Major scientific contributions1 Statistical mechanics of water2 Nuclear magnetic resonance3 Semi-empirica
4、l theory4 Ab initio electronic structure theorySemi-empirical theoryHe made major contributions to the theory of approximate molecular orbital (MO) calculations, starting with one identical to the one developed by Rudolph Pariser and Robert G. Parr on pi electron systems, and now called the Pariser-
5、Parr-Pople method.7 Subsequently, he developed the methods of Complete Neglect of Differential Overlap (CNDO) (in 1965) and Intermediate Neglect of Differential Overlap (INDO) for approximate MO calculations on three-dimensional molecules, and other developments in computational chemistry. He coauth
6、ored a book on these methods with David Beveridge.8edit Ab initio electronic structure theoryHe pioneered the development of more sophisticated computational methods, called ab initio quantum chemistry methods, that use basis sets of either Slater type orbitals or Gaussian orbitals to model the wave
7、 function. While in the early days these calculations were extremely expensive to perform, the advent of high speed microprocessors has made them much more feasible today. He was instrumental in the development of one of the most widely used computational chemistry packages, the Gaussian suite of pr
8、ograms, including coauthorship of the first version, Gaussian 70.9 One of his most important original contributions is the concept of a model chemistry whereby a method is rigorously evaluated across a range of molecules.410 He instigated the quantum chemistry composite methods such as Gaussian-1 (G
9、1) and Gaussian-2 (G2). He was a founder of the Q-Chem computational chemistry program.11Book Store Exploring Chemistry With Electronic Structure Methods : A Guide To Using GAUSSIAN by James Foresman Approximate Molecular Orbital Theory by John A. Pople More books by John A. Pople Quantum Chemistry Of Atoms And Molecules by Philip Matthews (a good introductory book on the subject) Other books on Quantum Chemistry Books on Computational Chemistry
