adjacent
发表于 2025-3-30 10:51:42
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BYRE
发表于 2025-3-30 16:02:17
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征服
发表于 2025-3-30 19:10:56
Electron Correlation from Molecules to Materialseas of physics, particularly with reference to strong correlation, there seems to be important differences. In this chapter, I plan to discuss the different philosophy, access where some limitations are, and suggest some ways to overcome these limitations to the mutual benefit of all aspects of elec
确定
发表于 2025-3-30 21:52:47
Can Density Functional Theory Describe Strongly Correlated Electronic Systems? and the limits of weak and strong correlation. In particular, the suppression of electron number fluctuations in one-electron regions due to correlation is discussed. While the standard local spin density and generalized gradient approximations (GGA’s) for the exchange-correlation energy can work f
Diaphragm
发表于 2025-3-31 02:36:48
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FLIRT
发表于 2025-3-31 06:06:18
Bsse-Corrected Perturbation Theories of Intermolecular Interactionslating them. The problem of basis set superposition error (BSSE) occurring in these calculations has also been recognized for many years. It is due to the use of finite basis sets: neither the energy of the whole interacting complex (“supermolecule”) nor the energies of the indioovidual constituting
ARC
发表于 2025-3-31 09:22:44
What is Time-Dependent Density Functional Theory? Successes and Challengesaccuracy of simple approximations to transition frequencies and oscillator strengths is analyzed, developing scattering theory within TDDFT is discussed, and the importance of memory in fully time-dependent calculations is emphasized.
辩论的终结
发表于 2025-3-31 13:30:50
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