Spin-polarized conceptual DFT regioselect ring closures of radicalPinter, BDeProft, FVanSpeybroeck, VHemelsoet, KWaroquier, MChamorro, EVeszpremi, TGeerlings, P
但是一旦发生对称性破缺,出现了自旋极化,就必须考虑自旋极化成键了。 这样的体系称为multi-determinant system,描述这样的体系,传统的DFT方法就不太合适了,需要考虑multi-reference character。这里我也不懂,只知道作者计算了CI coefficients for the CS and HOMO-LUMO double excited (22202000) configurations are c0=...
这样的体系称为multi-determinant system,描述这样的体系,传统的DFT方法就不太合适了,需要考虑multi-reference character。这里我也不懂,只知道作者计算了CI coefficients for the CS and HOMO-LUMO double excited (22202000) configurations are c0=0.9009 and cd=-0.3963。 其中c0显著偏离1,cd显著偏离0,再次有力的...
Electronic and optical performances of (Cu, N) codoped TiO2/g-C3N4 heterostructure photocatalyst: A spin-polarized DFT + U studySOLAR ENERGY -PHOENIX ARIZONA THEN NEW YORK-ZhaoYaliLinYanmingWangGuanshiJiangZhenyiZhangRuiqinZhuChaoyuan
Spin-polarized binuclear transition metal doping on g-CN for photocatalytic CO reduction to C 2 products: A DFT study The doping of metals onto the inorganic non-metallic catalyst g-C 3 N 4 facilitates the reduction of CO 2 to C 1 and C 2 products, representing an effective method for ...
要算一个体系,实验上发现它是带不同种自旋的两个原子的磁耦合,而大多量化计算方法都是基于分子轨道理论的,无法实现那种总自旋为0而局部自旋很大的情况,看文献上说vonBarth和Hedin曾将dft理论推广到了spin-polarized的体系,请问各位大牛,现在有没有基于这种理论的程序
Density functional theory (DFT) calculations show that the monolayer NiI2 has broken three-fold symmetry due to the striped spin ordering giving rise to the orientation-selective spin-polarized edge states. Our results suggest that monolayer NiI2 with orientation-selective spin-polarized edge states ...
Noncollinear magnetic structures are treated on the basis of the vector spin-density formulation of the DFT. The spin-polarized scanning tunneling microscope operated in the constant-current mode is proposed as a powerful tool to investigate these complex magnetic structures...
DFT Study on Sulfur-Doped g-C<inf>3</inf>N<inf>4</inf> Nanosheets as a Photocatalyst for CO<inf>2</inf> Reduction Reaction 2018, Journal of Physical Chemistry C Intrinsic half-metallicity in fractal carbon nitride honeycomb lattices 2015, Physical Chemistry Chemical Physics Electron spin-polar...
用梯度修正自旋极化密度泛函(DFT)电子结构计算,研究了具有Th和D2d对称性包裹La和Gd原子的Si24富勒烯的稳定性。