curriculum
发表于 2025-3-26 21:29:22
Mixing Exact Exchange with GGA: When to Say When LSD to 8 kcal/mol. Both LSD and PBE approximations are non-empirical, in that all their parameters (other than the exchange-correlation energy per electron of a uniform gas) are fundamental constants. PBE is a simplification of the PW91 GGA .
中国纪念碑
发表于 2025-3-27 04:51:04
http://reply.papertrans.cn/31/3063/306259/306259_32.png
BATE
发表于 2025-3-27 05:50:11
Correlation Energy in a High-Density Limit from Adiabatic Connection Perturbation Theoryatic connection method (coupling-constant formula) for ..[.], even where . does not belong to a high-density system. The recent bounds and equalities of Ivanov ., involving ... [.] and its functional derivative, are compared against the numerical results from functional of Perdew-Burke-Ernzerhof and Lee-Yang-Parr.
STAT
发表于 2025-3-27 10:45:35
http://reply.papertrans.cn/31/3063/306259/306259_34.png
下垂
发表于 2025-3-27 15:02:08
http://reply.papertrans.cn/31/3063/306259/306259_35.png
CLIFF
发表于 2025-3-27 18:49:18
http://reply.papertrans.cn/31/3063/306259/306259_36.png
ETCH
发表于 2025-3-28 00:54:39
Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?cupied orbitals do not have a rigorous correspondence to excitation energies. Nevertheless, it is common practice to compare eigenvalue differences to optical spectra of molecules and solids. Since these comparisons are made using Kohn-Sham eigenvalues obtained from approximate exchange-correlation
原来
发表于 2025-3-28 05:51:55
Current-Density Functional Theory of Linear Response to Time-Dependent Electromagnetic Fieldsf the dynamic current density . and its space derivatives, as well as the ground-state density and its space derivatives. This approximation is valid, at a given frequency, for sufficiently slow spatial variations of the ground-state density and of the perturbing dynamic potential. The appropriately
Sleep-Paralysis
发表于 2025-3-28 08:11:08
http://reply.papertrans.cn/31/3063/306259/306259_39.png
avenge
发表于 2025-3-28 14:10:13
Hydrodynamics in the Thomas-Fermi-Dirac-von Weizsäcker Approximation understanding can only be achieved by a consideration of the collective response of the electrons. Presumably this is what Bohr had in mind when he imagined electrons as forming a trailing wake behind the ion. This picture has a natural realization in Bloch’s hydrodynamic theory which treat