scholarly journals Density functional theory investigation of3dtransition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method

2007 ◽  
Vol 76 (3) ◽  
Author(s):  
Lionel Truflandier ◽  
Michaël Paris ◽  
Florent Boucher
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Wave Method ◽  
Functional Theory ◽  
Shielding Tensors ◽  
Projector Augmented Wave

scholarly journals Orbital-free density functional theory implementation with the projector augmented-wave method

2014 ◽  
Vol 141 (23) ◽  
pp. 234102 ◽  
Author(s):  
Jouko Lehtomäki ◽  
Ilja Makkonen ◽  
Miguel A. Caro ◽  
Ari Harju ◽  
Olga Lopez-Acevedo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Wave Method ◽  
Functional Theory ◽  
Orbital Free ◽  
Projector Augmented Wave

scholarly journals Time-dependent density-functional theory in the projector augmented-wave method

2008 ◽  
Vol 128 (24) ◽  
pp. 244101 ◽  
Author(s):  
Michael Walter ◽  
Hannu Häkkinen ◽  
Lauri Lehtovaara ◽  
Martti Puska ◽  
Jussi Enkovaara ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Wave Method ◽  
Functional Theory ◽  
Projector Augmented Wave ◽  
Dependent Density

NMR shielding tensors from auxiliary density functional theory

2011 ◽  
Vol 134 (12) ◽  
pp. 124108 ◽  
Author(s):  
Bernardo Zuniga-Gutierrez ◽  
Gerald Geudtner ◽  
Andreas M. Köster
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Shielding Tensors
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