A two-component variant of the Douglas–Kroll relativistic linear combination of Gaussian-type orbitals density-functional method: Spin–orbit effects in atoms and diatomics

2001 ◽  
Vol 115 (10) ◽  
pp. 4411-4423 ◽  
Author(s):  
Markus Mayer ◽  
Sven Krüger ◽  
Notker Rösch
Keyword(s):  
Linear Combination ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Spin Orbit ◽  
Gaussian Type ◽  
Two Component

4s to 5s and 4p photoexcitation dynamics of K atoms from the surface of helium nanodroplets: a theoretical study

2019 ◽  
Vol 21 (7) ◽  
pp. 3626-3636 ◽  
Author(s):  
Maxime Martinez ◽  
François Coppens ◽  
Manuel Barranco ◽  
Nadine Halberstadt ◽  
Martí Pi
Keyword(s):  
Superfluid Helium ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Method ◽  
Potassium Atom ◽  
Functional Method ◽  
Time Dependent ◽  
Spin Orbit ◽  
Helium Nanodroplets

We study the photodissociation of the potassium atom from a superfluid helium nanodroplet upon 5s 2S or 4p 2P excitation using the time-dependent helium density functional method (He-TDDFT). The results show possible K spin–orbit relaxation.

scholarly journals Excited Multiplets of Eu in GaN

2011 ◽  
Vol 1290 ◽  
Author(s):  
Ben Hourahine
Keyword(s):  
Rare Earth ◽  
Density Functional ◽  
Density Functional Method ◽  
Relative Energy ◽  
Functional Method ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Excitation Mechanism ◽  
Empirical Density ◽  
Semi Empirical

ABSTRACTA method to calculate the multiplet states of lanthanide impurities in solids is presented. This approach is based on a semi-empirical density functional method which includes corrections to account for the correlation and spin-orbit coupling of the 4f electrons. Specific multiplet states of the rare earth are produced by constraining the system. This approach is then used to investigate some of the properties of substitutional europium impurities in gallium nitride, reproducing the relative energy of two multiplets, and discussing a potential excitation mechanism for these centers.

Calculation of zero-field splitting parameters: Comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

2006 ◽  
Vol 125 (5) ◽  
pp. 054110 ◽  
Author(s):  
Roman Reviakine ◽  
Alexei V. Arbuznikov ◽  
Jean-Christophe Tremblay ◽  
Christian Remenyi ◽  
Olga L. Malkina ◽  
...  
Keyword(s):  
Spin Density ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Two Component
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