Mathematical Chalenges from Theoretical/Computational Chemistry


BOX 2.3 Chemist, Mathematician, or Physicist?

Douglas R. Hartree was an example of a truly interdisciplinary scientist. He invented the self-consistent field approach in 1927 to approximate the solution of the Schrödinger equation and did a number of calculations on atomic structure. His undergraduate studies had been interrupted by the First World War, during which he did ballistics computations. After completing his Ph.D., he held three chairs, first in Applied Mathematics at Manchester, then in Theoretical Physics at Manchester, then in Mathematical Physics at Cambridge. In 1934, he built the first differential analyzer in England. From 1939 until 1945, he used this in support of the war effort. After the war he was a consultant on the ENIAC computer and developed some of the first computer-based methods for solving partial differential equations. He taught numerical analysis at Cambridge University and wrote an insightful text on the subject, first published in 1952.


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