Efficient Calculation of the Rotational g Tensor from Auxiliary Density Functional Theory

2014 ◽  
Vol 119 (9) ◽  
pp. 1469-1477 ◽  
Author(s):  
Bernardo Zuniga-Gutierrez ◽  
Monica Camacho-Gonzalez ◽  
Patricia Simon-Bastida ◽  
Alfonso Bendana-Castillo ◽  
Patrizia Calaminici ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Efficient Calculation

scholarly journals Robust and efficient calculation of activation energy by automated path search and density functional theory

2021 ◽  
Vol 5 (3) ◽  
Author(s):  
Koki Ueno ◽  
Kazuhide Ichikawa ◽  
Kosei Sato ◽  
Daisuke Sugita ◽  
Satoshi Yotsuhashi ◽  
...  
Keyword(s):  
Activation Energy ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Efficient Calculation ◽  
Path Search

scholarly journals Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory

2017 ◽  
Vol 13 (9) ◽  
pp. 4146-4153 ◽  
Author(s):  
Ayako Nakata ◽  
Yasunori Futamura ◽  
Tetsuya Sakurai ◽  
David R Bowler ◽  
Tsuyoshi Miyazaki
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Functional Theory ◽  
Efficient Calculation

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

2015 ◽  
Vol 143 (10) ◽  
pp. 104103 ◽  
Author(s):  
Bernardo Zuniga-Gutierrez ◽  
Monica Camacho-Gonzalez ◽  
Alfonso Bendana-Castillo ◽  
Patricia Simon-Bastida ◽  
Patrizia Calaminici ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Spin ◽  
Density Functional ◽  
Spin Rotation ◽  
Functional Theory ◽  
Efficient Calculation

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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