计算物理 - Energy maximization/minimization物理里面有好多energy minimization的问题,比如spin glass [2.2],density functional theory的一些子问题[2.3]。它们大概长这个样子: \min_{X \in S} \ f(A^TX )\\其中f是(a)二次函数;(b)element-wise函数; (c) eigenvalue functions(其实我是懒得写具体形式了QAQ...
本次图预测竞赛的任务是对给定的2D结构分子图,预测由 DFT 计算的分子性质,如 HOMO-LUMO 能带隙。DFT (density functional theory,密度泛函理论)基于量子物理力场,可以精确地预测多种分子性质。 然而,DFT的计算开销过于巨大,往往一个小分子的计算便需要耗费几个小时。因此,使用快速而准确的机器学习模型来近似DFT是非常...
本次图预测竞赛的任务是对给定的2D结构分子图,预测由 DFT 计算的分子性质,如 HOMO-LUMO 能带隙。DFT (density functional theory, 密度泛函理论)基于量子物理力场,可以精确地预测多种分子性质。 然而,DFT的计算开销过于巨大,往往一个小分子的计算便需要耗费几个小时。因此,使用快速而准确的机器学习模型来近似DFT是非...
本次图预测竞赛的任务是对给定的2D结构分子图,预测由 DFT 计算的分子性质,如 HOMO-LUMO 能带隙。DFT (density functional theory, 密度泛函理论)基于量子物理力场,可以精确地预测多种分子性质。 然而,DFT的计算开销过于巨大,往往一个小分子的计算便需要耗费几个小时。因此,使用快速而准确的机器学习模型来近似DFT是非...
本次图预测竞赛的任务是对给定的2D结构分子图,预测由 DFT 计算的分子性质,如 HOMO-LUMO 能带隙。DFT (density functional theory, 密度泛函理论)基于量子物理力场,可以精确地预测多种分子性质。 然而,DFT的计算开销过于巨大,往往一个小分子的计算便需要耗费几个小时。因此,使用快速而准确的机器学习模型来近似DFT是非...
Density functional theoryDissolved gasesNi-GaNGas sensitive sensorINN MONOLAYERPROMISING CANDIDATEADSORPTION1ST-PRINCIPLESDGAMOLECULESIn order to evaluate the running status of the transformer, through the detection of the dissolved gas in oil using highly sensitive gas sensor is proposed as an effective ...
Generally speaking, these approaches vary from thermodynamic modeling such as Perturbed Chain—Statical Associating Fluid Theory (PC-SAFT)46 to atomistic modeling methods including Density Functional Theory (DFT) at the quantum level47. Although these models are certainly capable of explaining several ...
aThe mechanism of charge transfer between graphene or C60 and the (110) surface of rutile are investigated by density functional theory (DFT). 充电调动机制在graphene或C60之间和金红石(110)表面由密度功能理论(DFT)调查。[translate] aExplain the current drug policy negotiation stalemate with the existin...
Guikun Xu, Yongquan Jiang, Pengchuan Lei, Yan Yang, Jim.X Chen Abstract The ground-state conformation of a molecule is often decisive for its properties. However, experimental or computational methods, such as density functional theory (DFT), are time-consuming and labor-intensive for obtaining...
A gpu implementation of classical density functional theory for rapid prediction of gas adsorption in nanoporous materials. J. Chem. Phys. 153, 074101 (2020). Article CAS PubMed Google Scholar Altintas, C., Altundal, O. F., Keskin, S. & Yildirim, R. Machine learning meets with metal ...