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CIcoefficientsfor the CS and HOMO-LUMO double excited (22202000) configurations are c0=0.90...
In this study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic response of KVSb half Heusler compound by implementing density functional theory (DFT) models in WIEN2k simulation package. The dynamic phase stability is computed in phase type I, II & III...
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...
目前所用的交换相关泛函形式，实际上都是基于含自旋密度的。引用Perdew谈到DFT泛函发展历程的雅各梯时的...
Electronic and optical performances of (Cu, N) codoped TiO2/g-C3N4 heterostructure photocatalyst: A spin-polarized DFT + U studyZhaoYaliLinYanmingWangGuanshiJiangZhenyiZhangRuiqiningentaconnectSolar Energy Phoenix Arizona Then New York
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...
求翻译:All of the spin-polarized density functional theory calculations are performed using the DFT program DMol in Materials Studio, using a DFT semi-core pseudopotential with the GGA-PBE functional。是什么意思?待解决 悬赏分:1 - 离问题结束还有 All of the spin-polarized density functional theory...
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。