000189707 001__ 189707
000189707 005__ 20210311081719.0
000189707 0247_ $$2Handle$$a2128/8553
000189707 0247_ $$2ISSN
000189707 020__ $$a978-3-95806-031-9
000189707 037__ $$aFZJ-2015-02742
000189707 041__ $$aEnglish
000189707 1001_ $$0P:(DE-Juel1)141860$$aMichalicek, Gregor$$b0$$eCorresponding Author$$gmale$$ufzj
000189707 245__ $$aExtending the precision and efficiency of theall-electron full-potential linearized augmented plane-wave density-functional theory method$$f2013-10-31
000189707 260__ $$aJülich$$bForschungszentrum Jülich GmbH Zentralbibliothek, Verlag$$c2015
000189707 300__ $$a195 S.
000189707 3367_ $$0PUB:(DE-HGF)11$$2PUB:(DE-HGF)$$aDissertation / PhD Thesis$$bphd$$mphd$$s1430812666_20969
000189707 3367_ $$0PUB:(DE-HGF)3$$2PUB:(DE-HGF)$$aBook$$mbook
000189707 3367_ $$02$$2EndNote$$aThesis
000189707 3367_ $$2DRIVER$$adoctoralThesis
000189707 3367_ $$2BibTeX$$aPHDTHESIS
000189707 3367_ $$2DataCite$$aOutput Types/Dissertation
000189707 3367_ $$2ORCID$$aDISSERTATION
000189707 4900_ $$aSchriften des Forschungszentrums Jülich. Reihe Schlüsseltechnologien / Key Technologies$$v102
000189707 502__ $$aRWTH Aachen, Diss., 2013$$bDr.$$cRWTH Aachen$$d2013
000189707 520__ $$aDensity functional theory (DFT) is the most widely-used first-principles theory for analyzing, describing and predicting the properties of solids based on the fundamental laws of quantum mechanics. The success of the theory is a consequence of powerful approximations to the unknown exchange and correlation energy of the interacting electrons and of sophisticated electronic structure methods that enable the computation of the density functional equations on a computer. A widely used electronic structure method is the full-potential linearized augmented plane-wave (FLAPW) method, that is considered to be one of the most precise methods of its kind and often referred to as a standard. Challenged by the demand of treating chemically and structurally increasingly more complex solids, in this thesis this method is revisited and extended along two different directions: (i) precision and (ii) efficiency. In the full-potential linearized augmented plane-wave method the space of a solidis partitioned into nearly touching spheres, centered at each atom, and the remaining interstitial region between the spheres. The Kohn-Sham orbitals, which are used to construct the electron density, the essential quantity in DFT, are expanded into a linearized augmented plane-wave basis, which consists of plane waves in the interstitial region and angular momentum dependent radial functions in the spheres. In this thesis it is shown that for certain types of materials, e.g., materials with very broad electron bands or large band gaps, or materials that allow the usage of large space-filling spheres, the variational freedom of the basis in the spheres has to be extended in order to represent the Kohn-Sham orbitals with high precision over a large energy spread. Two kinds of additional radial functions confined to the spheres, so-called local orbitals, are evaluated and found to successfully eliminate this error. A new efficient basis set is developed, named linearized augmented lattice-adapted plane-wave ((LA)2PW) basis, that enables substantially faster calculations at controlled precision. The basic idea of this basis is to increase the efficiency of the representation in the interstitial region by using linear combinations of plane waves, instead of single plane waves, adapted to the crystal lattice and potential of the solid. The starting point for this development is an investigation of the basis-set requirements and the changes of the basis set throughout the iterative self-consistency loop inherent to density functional theory. The results suggest the construction of a basis that is given by eigenfunctions of the first iteration. The precision and efficiency of this basis from early eigenfunctions is evaluated on a test set of materials with different properties and for a wide spectrum of physical quantities.
000189707 536__ $$0G:(DE-HGF)POF3-142$$a142 - Controlling Spin-Based Phenomena (POF3-142)$$cPOF3-142$$fPOF III$$x0
000189707 536__ $$0G:(DE-HGF)POF3-143$$a143 - Controlling Configuration-Based Phenomena (POF3-143)$$cPOF3-143$$fPOF III$$x1
000189707 650_7 $$0V:(DE-588b)4012494-0$$2GND$$aDissertation$$xDiss.
000189707 773__ $$y2015
000189707 8564_ $$uhttps://juser.fz-juelich.de/record/189707/files/Schluesseltech_102.pdf$$yOpenAccess
000189707 8564_ $$uhttps://juser.fz-juelich.de/record/189707/files/Schluesseltech_102.gif?subformat=icon$$xicon$$yOpenAccess
000189707 8564_ $$uhttps://juser.fz-juelich.de/record/189707/files/Schluesseltech_102.jpg?subformat=icon-1440$$xicon-1440$$yOpenAccess
000189707 8564_ $$uhttps://juser.fz-juelich.de/record/189707/files/Schluesseltech_102.jpg?subformat=icon-180$$xicon-180$$yOpenAccess
000189707 8564_ $$uhttps://juser.fz-juelich.de/record/189707/files/Schluesseltech_102.jpg?subformat=icon-640$$xicon-640$$yOpenAccess
000189707 8564_ $$uhttps://juser.fz-juelich.de/record/189707/files/Schluesseltech_102.pdf?subformat=pdfa$$xpdfa$$yOpenAccess
000189707 909CO $$ooai:juser.fz-juelich.de:189707$$pdnbdelivery$$pVDB$$pdriver$$popen_access$$popenaire
000189707 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000189707 9141_ $$y2015
000189707 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)141860$$aForschungszentrum Jülich GmbH$$b0$$kFZJ
000189707 9130_ $$0G:(DE-HGF)POF2-422$$1G:(DE-HGF)POF2-420$$2G:(DE-HGF)POF2-400$$aDE-HGF$$bSchlüsseltechnologien$$lGrundlagen für zukünftige Informationstechnologien$$vSpin-based and quantum information$$x0
000189707 9131_ $$0G:(DE-HGF)POF3-142$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bEnergie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Spin-Based Phenomena$$x0
000189707 9131_ $$0G:(DE-HGF)POF3-143$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bEnergie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Configuration-Based Phenomena$$x1
000189707 920__ $$lyes
000189707 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$kPGI-1$$lQuanten-Theorie der Materialien$$x0
000189707 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x1
000189707 9201_ $$0I:(DE-82)080009_20140620$$kJARA-FIT$$lJARA-FIT$$x2
000189707 9801_ $$aFullTexts
000189707 980__ $$aphd
000189707 980__ $$aVDB
000189707 980__ $$abook
000189707 980__ $$aI:(DE-Juel1)PGI-1-20110106
000189707 980__ $$aI:(DE-Juel1)IAS-1-20090406
000189707 980__ $$aI:(DE-82)080009_20140620
000189707 980__ $$aUNRESTRICTED
000189707 980__ $$aFullTexts
000189707 981__ $$aI:(DE-Juel1)IAS-1-20090406