增强
发表于 2025-3-23 09:54:03
Fundamentals of OpenMP and MPI Programmingarticular. It has given these calculations a sounder theoretical basis than they had previously, when they depended to a considerable extent on model potentials. The theory has also been widely applied to molecules, thereby competing with standard quantum chemical methods, and to the computation of
delta-waves
发表于 2025-3-23 15:22:40
https://doi.org/10.1007/978-3-030-53825-5ctron problem. Its shortcomings were discussed in Sect. 2.8, where we showed that it is the correlation hole which every electron carries along that is missing in such an approach. The correlation hole prevents electrons from coming too close to each other and reduces their mutual Coulomb repulsion.
荧光
发表于 2025-3-23 20:52:20
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手榴弹
发表于 2025-3-23 23:04:50
https://doi.org/10.1007/978-981-97-4331-5is that the correlation-energy contribution to the ground-state energy may be small compared with the dominating contributions of the self-consistent field; however, when energy . with respect to the ground state are calculated, the changes in the correlation energy may become equal to or even large
巨头
发表于 2025-3-24 05:55:23
Per Gunningberg,Jochen Schillercorrelations not only on the ground state but also on the low-energy excitations of the system. Of particular interest is the partition function Z or the free energy F of the electrons. We can deduce from both quantities a number of static thermodynamicproperties. The partition function is the trace
走调
发表于 2025-3-24 06:40:23
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Capture
发表于 2025-3-24 12:04:07
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混合,搀杂
发表于 2025-3-24 16:12:56
Andrey A. Puretskiy,Michael W. Berrylectrons are treated as an ideal gas of fermions. The electrons move in an external potential, which is set up by the nuclei and the core electrons. The interactions between the conduction electrons are not considered, a somewhat astonishing fact given that the latter are not weak at all. Despite th
patriarch
发表于 2025-3-24 22:31:18
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BOGUS
发表于 2025-3-24 23:52:49
https://doi.org/10.1007/978-1-4842-9178-8f atomic orbitals belonging to different atoms. The latter are characterized in a solid by the width . of the energy band under consideration. A large ratio . is expected in systems involving 4. or 5. electrons, i.e., rare earth or actinide atoms. Yet systems with . electrons can be strongly correla