期刊
PHYSICAL REVIEW LETTERS
卷 106, 期 9, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.106.096402
关键词
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资金
- National Science Foundation [DMR-075847, 1006282]
- Nanoscale Science and Engineering Initiative of the National Science Foundation [CHE-0641523]
- New York State Office of Science, Technology, and Academic Research (NYSTAR)
- Division of Scientific User Facilities, U.S. Department of Energy
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1006282] Funding Source: National Science Foundation
The dynamical mean-field concept of approximating an unsolvable many-body problem in terms of the solution of an auxiliary quantum impurity problem, introduced to study bulk materials with a continuous energy spectrum, is here extended to molecules, i.e., finite systems with a discrete energy spectrum. The application to small clusters of hydrogen atoms yields ground state energies which are competitive with leading quantum chemical approaches at intermediate and large interatomic distances as well as good approximations to the excitation spectrum.
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