扫兴
发表于 2025-3-26 22:30:17
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GRUEL
发表于 2025-3-27 02:36:35
2194-8666 cated to the late Isaiah Shavitt (1925-2012) , selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print form
鸟笼
发表于 2025-3-27 07:10:36
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Hallowed
发表于 2025-3-27 12:21:30
Unitary group approach to the many-electron correlation problem: spin-dependent operators,adapted UGA basis. This leads naturally to a segmentation of these MEs and enables the evaluation of spindependent one-body operators while relying largely on the segment values of the standard spin-independent UGA.
Trypsin
发表于 2025-3-27 14:19:20
Efficient evaluation of exchange integrals by means of Fourier transform of the 1/, operator and ittion of (.|.) integrals may cease to be a bottleneck in electron scattering calculations. A message to quantum chemists is that the combination of the integral fragmentation and the use of GPU units is a general tool which may improve performance of computational methods of different types.
纬度
发表于 2025-3-27 18:16:09
Finite-temperature full configuration interaction, zeroth-order manybody perturbation theory, in which the Fermi–Dirac statistics is exact. Analytical asymptotic properties in the lowor high-temperature limits of some of these thermodynamic potentials are also given.
使痛苦
发表于 2025-3-27 23:47:01
Performance of density functionals for computation of core electron binding energies in first-row homising density functionals are identified that can reproduce experimental results within 0.2 eV on average for the absolute binding energies and also for the intramolecular and intermolecular shifts in the studied molecules.
Comedienne
发表于 2025-3-28 05:06:44
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Kidnap
发表于 2025-3-28 08:31:20
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的事物
发表于 2025-3-28 12:38:31
Isaiah Shavitt: Computational chemistry pioneer,loating point arithmetic to the days of massively powerful computers, he showed how we could solve otherwise intractable chemical problems by making use of computers. He started with a statistical mechanical problem and soon switched to quantum mechanical problems. He and his associates showed how t