Chronological
发表于 2025-3-25 07:00:38
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Hectic
发表于 2025-3-25 07:50:14
Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Qua-one-dimensional systems. Linear scaling is achieved through two key computational features: (1) regional localization of molecular orbitals; and (2) a two-electron integral cutoff technique combined with quantum fast multipole evaluation of non-negligible long-range integrals. The accuracy and timi
Diuretic
发表于 2025-3-25 14:21:31
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ALB
发表于 2025-3-25 17:13:45
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DIKE
发表于 2025-3-25 21:31:23
Methods for Hartree-Fock and Density Functional Theory Electronic Structure Calculations with Linearly with system size. We focus on the Hartree-Fock and density functional theories and calculations using Gaussian basis sets. However, many of the approaches discussed here are applicable also for other methods and for any local basis. Particular attention is directed towards error control and how
开始从未
发表于 2025-3-26 01:19:28
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连系
发表于 2025-3-26 05:42:42
Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Em of ab initio programs, are reviewed. Recent improvements in the performance of the local method resulting from an implementation of the density-fitting technique for all electron-repulsion integrals are discussed. Local fitting approximations lead to linear scaling of CPU time and disk space with
AXIOM
发表于 2025-3-26 11:56:04
The Linear Scaling Semiempirical LocalSCF Method and the Variational Finite LMO Approximation,M) methods to computational studies of biomolecules it is necessary to significantly reduce their resource requirement. In this light semiempirical QM methods are particularly encouraging because of their modest computational cost combined with potentially high accuracy. However, even semiempirical
Allure
发表于 2025-3-26 13:32:15
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衰老
发表于 2025-3-26 19:29:04
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