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Updated: Jun 25, 2025

Using MazeSuite and Functional Near Infrared Spectroscopy to Study Learning in Spatial Navigation
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MBE-CASSCF方法用于精确处理大型活跃空间

Jonas Greiner1, Ivan Gianni2, Tommaso Nottoli2

  • 1Department Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, Mainz 55128, Germany.

Journal of chemical theory and computation
|May 29, 2024
PubMed
概括

我们开发了一种新的计算方法,即多体扩展完全活性空间自相一致场 (MBE-CASSCF),用于准确计算大型系统中的电子结构. 这种高效的方法在复杂的分子研究中得到了验证.

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相关概念视频

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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