共同时代
发表于 2025-3-23 09:51:43
Relativistic Corrections to the Exchange-Correlation Energy Functionaland computational quantum chemistry (see e.g.). Looking at Gold as the prime candidate for relativistic effects this trend is easy to understand: When going from a nonrelativistic to a relativistic treatment the ionization potential of Au increases by 30% , the bond length of AuH is contract
minimal
发表于 2025-3-23 15:05:18
Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?effective potential, .., defined by the requirement that the density of the non-interacting electrons equals the true density. The single particle orbitals and their eigenenergies were originally introduced as a mathematical artifact in order to achieve a good approximation to the kinetic energy, le
文字
发表于 2025-3-23 19:15:22
Current-Density Functional Theory of Linear Response to Time-Dependent Electromagnetic Fields , and local approximations are gaining in importance for the description of xc effects in time-dependent situations also . Most of the time-dependent work has dealt with a . time-dependent xc potential . approximated as a local functional of the time-dependent density . as described in the
NEXUS
发表于 2025-3-23 23:25:43
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flaunt
发表于 2025-3-24 05:47:24
Hydrodynamics in the Thomas-Fermi-Dirac-von Weizsäcker Approximation stopping power problem which concerns the excitation phenomena taking place when a charged particle passes through matter. At an atomistic level, the moving ion suffers a loss of energy as a result of collisions with atomic electrons. However, individual Rutherford scattering events cannot in fact
直言不讳
发表于 2025-3-24 08:45:08
ralia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the
针叶类的树
发表于 2025-3-24 12:20:37
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Disk199
发表于 2025-3-24 15:34:34
Brief Introduction to Density Functional Theoryrmation from a one-body quantity, the number density. While density functional methods can be applied to many systems such as classical fluids, nuclei and thermal ensembles, this book is principally devoted to quantum states of many-electron systems. All of the articles are relevant to quantum chemistry and/or condensed matter physics.
anarchist
发表于 2025-3-24 21:07:31
https://doi.org/10.1007/978-3-030-41231-9sic papers in which a fundamental result has been established (and so are well worth reading), or are references to illustrative figures in my own work. I conclude with some simple exercises. Solutions are provided to the odd-numbered problems, while true experts will make short work of the even-numbered ones.
Focus-Words
发表于 2025-3-24 23:16:48
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