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Nonequivalence of the generalized gradient approximations PBE and PW91
Multiscale Computational Materials Methods, MS 1110, Sandia National Laboratories, Albuquerque.
KTH, School of Engineering Sciences (SCI), Physics.
Multiscale Computational Materials Methods, MS 1110, Sandia National Laboratories, Albuquerque.
HEDP Theory/ICF Target Design, MS 1186, Sandia National Laboratories, Albuquerque.
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 19, 195123- p.Article in journal (Refereed) Published
Abstract [en]

Two of the most popular generalized gradient approximations used in the applications of the density functional theory, PW91 and PBE, are generally regarded as essentially equivalent. They produce similar numerical results for many simple properties, such as lattice constants, bulk moduli, and atomization energies. We examine more complex properties of systems with electronic surface regions, with the specific application of the monovacancy formation energies of Pt and Al. A surprisingly large and consistent discrepancy between PBE and PW91 results is obtained. This shows that despite similarities found between some simple material properties, PBE and PW91 are not equivalent. The differences obtained for the monovacancy formation energies are related to differences in surface intrinsic errors which are substantiated using the idealized, well-controlled, jellium surface model. In view of the differences obtained with the PW91 and PBE functionals we develop separate surface intrinsic error corrections for these and revisit some earlier results.

Place, publisher, year, edition, pages
2006. Vol. 73, no 19, 195123- p.
Keyword [en]
Density-Functional Approximations, Electron-Gas, Ultrasoft Pseudopotentials, Energy, Accurate, Systems, Transition, Exchange, Surfaces
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-6788DOI: 10.1103/PhysRevB.73.195123ISI: 000237950400056Scopus ID: 2-s2.0-33744492305OAI: oai:DiVA.org:kth-6788DiVA: diva2:11597
Note
QC 20100831. Tidigare titel: PBE and PW91 are not the same. Titel ändrad samt uppdaterad från Submitted till Published 20100831.Available from: 2005-09-23 Created: 2005-09-23 Last updated: 2017-12-14Bibliographically approved
In thesis
1. The many-electron energy in density functional theory: from exchange-correlation functional design to applied electronic structure calculations
Open this publication in new window or tab >>The many-electron energy in density functional theory: from exchange-correlation functional design to applied electronic structure calculations
2005 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [sv]

Att förutsäga egenskaper hos material och kemiska system är en viktig komponent för teoretisk och teknisk utveckling i fysik, kemi och biologi. Ett systems egenskaper styrs till stor del av dess elektrontillstånd. Datorprogram som baseras på täthetsfunktionalsteori kan beskriva elektronkonfigurationer mycket noggrant. Täthetsfunktionalsteorin hanterar all kvantmekanisk energi exakt, förutom ett mindre bidrag, utbytes-korrelationsenergin. Avhandlingen diskuterar existerande approximationer av utbytes-korrelationsenergin och presenterar en ny metod för konstruktion av funktionaler som hanterar detta bidrag---delsystems-funktionalmetoden. Flera teoretiska resultat relaterade till funktionalutveckling ges. En utbytes-korrelations-funktional har konstruerats helt utan empiriska antaganden (dvs, från första-princip). Funktionalen har använts för att beräkna gitterkonstant, bulkmodul och vakansenergi för aluminium, platina och kisel. Arbetet förväntas vara generellt tillämpbart inom området för täthetsfunktionalsteoriberäkningar

Abstract [en]

The prediction of properties of materials and chemical systems is a key component in theoretical and technical advances throughout physics, chemistry, and biology. The properties of a matter system are closely related to the configuration of its electrons. Computer programs based on density functional theory (DFT) can calculate the configuration of the electrons very accurately. In DFT all the electronic energy present in quantum mechanics is handled exactly, except for one minor part, the exchange-correlation (XC) energy. The thesis discusses existing approximations of the XC energy and presents a new method for designing XC functionals---the subsystem functional scheme. Numerous theoretical results related to functional development in general are presented. An XC functional is created entirely without the use of empirical data (i.e., from so called first-principles). The functional has been applied to calculations of lattice constants, bulk moduli, and vacancy formation energies of aluminum, platinum, and silicon. The work is expected to be generally applicable within the field of computational density functional theory.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. ix, 85 p.
Series
Trita-FYS, ISSN 0280-316X ; 2005:48
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-428 (URN)91-7178-150-1 (ISBN)
Public defence
2005-09-30, Sal FR4, AlbaNova, Roslagstullsbacken 21, Stockholm, 14:00
Opponent
Supervisors
Note
QC 20100830Available from: 2005-09-23 Created: 2005-09-23 Last updated: 2010-08-31Bibliographically approved

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