User:Arturt: Difference between revisions
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Kohn-Shami retsept DFT arvutusteks: [[Media:Phys-Rev_1965_140_A1133_Kohn_DFT-calc.pdf|Self-Consistent Equations Including Exchange and Correlation Effects]] | Kohn-Shami retsept DFT arvutusteks: [[Media:Phys-Rev_1965_140_A1133_Kohn_DFT-calc.pdf|Self-Consistent Equations Including Exchange and Correlation Effects]] | ||
[http://dx.doi.org/10.1103/PhysRev.140.A1133 doi] | [http://dx.doi.org/10.1103/PhysRev.140.A1133 doi] | ||
[[Media:J-Phys-Cond-Mat_1997_9_767_Anisimov_DFT-U.pdf| | |||
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method]] | |||
[http://dx.doi.org/10.1088/0953-8984/9/4/002 doi] | |||
''Perioodiliste kristalliarvutuste teooria:'' | ''Perioodiliste kristalliarvutuste teooria:'' | ||
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[[Media:Phys-Rev-B_1999_59_1758_Kresse_DFT-PAW.pdf|From ultrasoft pseudopotentials to the projector augmented-wave method]] | [[Media:Phys-Rev-B_1999_59_1758_Kresse_DFT-PAW.pdf|From ultrasoft pseudopotentials to the projector augmented-wave method]] | ||
[http://dx.doi.org/10.1103/PhysRevB.59.1758 doi] | [http://dx.doi.org/10.1103/PhysRevB.59.1758 doi] | ||
[[Media:Comp-Phys-Commun_2007_177_6_Hafner_VASP.pdf|Materials simulations using VASP--a quantum perspective to materials science]] | [[Media:Comp-Phys-Commun_2007_177_6_Hafner_VASP.pdf|Materials simulations using VASP--a quantum perspective to materials science]] | ||
Revision as of 13:41, 22 May 2009
Artur Tamm
Tegevused
VASPi kompileerimine erinevate "flag"idega
Li2MnSiO4Au modelleerimine ja tema võimalikud omadused
Kontakt
- e-mail: arturt@ut.ee
- tel: 55579478
Materjale
DFT teooria:
Kuulus Hohenberg-Kohni Teoreem: Inhomogeneous Electron Gas doi
Kohn-Shami retsept DFT arvutusteks: Self-Consistent Equations Including Exchange and Correlation Effects doi
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method doi
Perioodiliste kristalliarvutuste teooria:
Projector augmented-wave method doi
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set doi
From ultrasoft pseudopotentials to the projector augmented-wave method doi
Materials simulations using VASP--a quantum perspective to materials science doi
Sisuline osa:
Li2MnSiO4 artikkel, http://dx.doi.org/10.1021/cm801036k
Polaron juhtivuse arvutamine LiFePO4-s, http://dx.doi.org/10.1103/PhysRevB.73.104301
Li diffusiooni arvutamine LiMO2-s NEB meetodil, http://dx.doi.org/10.1103/PhysRevB.74.094105
Elastsusomaduste definitsioonid, Raamat: http://dx.doi.org/10.1007/0-306-48395-5
Elastsusomaduste arvutamine DFT meetoditega, teooria, http://dx.doi.org/10.1063/1.368733