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Projector augmented wave method
Known as:
Paw (disambiguation)
The projector augmented wave method (PAW) is a technique used in ab initio electronic structure calculations. It is a generalization of the…
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Related topics
Related topics
12 relations
ABINIT
Ab initio quantum chemistry methods
CASTEP
Density functional theory
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Broader (1)
Computational science
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2016
2016
First-principles calculations of second-order elastic constants and generalized-stacking-fault energy for GaAs
Yunchang Fu
,
Huili Zhang
,
Chun Zhang
,
C. Zeng
2016
Corpus ID: 67822641
The second-order elastic constants and generalized-stacking-fault energy surfaces for semiconductors GaAs have been predicted by…
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2015
2015
Title : Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method Year : 2012 Version : Final
A. Ojanperä
,
V. Havu
,
L. Lehtovaara
,
M. Puska
2015
Corpus ID: 53692421
All material supplied via Aaltodoc is protected by copyright and other intellectual property rights, and duplication or sale of…
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2011
2011
Orbital dependent functionals: An atom projector augmented wave method implementation
Xiao Xu
2011
Corpus ID: 123815919
This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within…
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2011
2011
Tuning the CO Dissociation Barriers by Low-Dimensional Surface Alloys
A. Stroppa
,
F. Mittendorfer
2011
Corpus ID: 56068771
We explored the possibility of engineering the reactivity of a stepped rhodium surface for dissociation of carbon monoxide with…
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2010
2010
Backward linear control systems on time scales
E. Pawłuszewicz
,
Delfim F. M. Torres
International Journal of Control
2010
Corpus ID: 28568806
We show how a linear control systems theory for the backward nabla differential operator on an arbitrary time scale can be…
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2010
2010
Catalytic Action of a Cu(111) Surface on Tetraazaperopyrene Polymerization
S. Blankenburg
,
E. Rauls
,
W. Schmidt
2010
Corpus ID: 11690177
The polymerization of tetraazaperopyrene molecules on a Cu(111) substrate, as observed in recent scanning tunneling microscopy…
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2008
2008
Localized Atomic Orbital Basis Sets in the Projector Augmented Wave Method
M. Vanin
2008
Corpus ID: 51914615
This thesis concerns the application of localized atom-centered basis functions in the projector augmented wave method. Localized…
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2006
2006
Development and application of Muffin-Tin Orbital based Green’s function techniques to systems with magnetic and chemical disorder
A. Kissavos
2006
Corpus ID: 98584528
Accurate electronic structure calculations are becoming more and more important because of the increasing need for information…
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Review
2002
Review
2002
The Projector Augmented Wave Method: ab-initio molecular dynamics with full wave functions
P. Blochl
,
C. Forst
,
Johannes Schimpl
2002
Corpus ID: 263786369
A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector…
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Review
2001
Review
2001
DIVISION OF COMPUTERS IN CHEMISTRY ABSTRACTS
B. Bursten
,
Michele L. Goodbread
,
+6 authors
Hui Li
2001
Corpus ID: 51842775
text not available. 52. FINGERPRINT ANALYSIS OF PROTEINS AND LIGANDS FOR HIGH-THROUGHPUT SCREENING. W. Todd Wipke, Zheng Yang…
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