Connections between High-Density Scaling Limits of DFT Correlation Energies and Second-Order Z↑(-1) Quantum Chemistry Correlation Energy

Stanislav Ivanov; Mel Levy

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Connections between High-Density Scaling Limits of DFT Correlation Energies and Second-Order Z↑(-1) Quantum Chemistry Correlation Energy

机译：DFT相关能的高密度标度极限与二阶Z↑（-1）量子化学相关能之间的联系

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In the continuing search for ever-better approximations to the full density-functional correlation energy functional Et[n], we established the link between the second-order component of the correlation energy, E(↑(2)↓(c))[n] [which occurs through uniform scaling, E↑↓((2))↓(c)[n] = # E↓(c) [nλ], where nλ(x,y,z) = λ↑(3)n(λx,λy,λz)], and the known result for the second-order Z↑(-1) quantum chemistry correlation energy, E↑(QC,(2)). Except when certain degeneracies occur, E↑((2))↓(c)[n]

机译：在不断寻求全密度函数相关能量函数Et [n]的更好近似时，我们建立了相关能量的二阶分量E（↑（2）↓（c））[ n] [通过均匀缩放发生，E↑↓（（2））↓（c）[n] =＃E↓（c）[nλ]，其中nλ（x，y，z）=λ↑（3） n（λx，λy，λz）]，以及二阶Z↑（-1）量子化学相关能的已知结果E↑（QC，（2））。除非发生某些简并性，否则E↑（（2））↓（c）[n]

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第20期|共6页
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Stanislav Ivanov; Mel Levy;
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中图分类物理化学（理论化学）、化学物理学;
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1. Connections between High-Density Scaling Limits of DFT Correlation Energies and Second-Order Z~(-1) Quantum Chemistry correlation Energy [J] . Stanislav Ivanov, Mel Levy The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第18期

机译：DFT相关能的高密度标度极限与二阶Z〜（-1）量子化学相关能的联系
2. The scaling limit of the energy correlations in non-integrable Ising models [J] . Giuliani A., Greenblatt R.L., Mastropietro V. Journal of Mathematical Physics . 2012,第9期

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3. Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions [J] . Aquilante F, Pedersen TB Chemical Physics Letters . 2007,第4a6期

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7. The scaling limit of the energy correlations in non-integrable Ising models [O] . Giuliani, A, Greenblatt, R, Mastropietro, V 2012

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Connections between High-Density Scaling Limits of DFT Correlation Energies and Second-Order Z↑(-1) Quantum Chemistry Correlation Energy

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