User:Arturt

Artur Tamm

Tegevused

VASPi kompileerimine erinevate "flag"idega

Birch-Murnaghani ruut lähendus

Li2MnSiO4 modelleerimine

Li2FeSiO4 modelleerimine

LiFeSiO4 modelleerimine

VASP'i statistika

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

Elastsusomaduste arvutamine DFT meetoditega LiFePO4 jaoks, http://dx.doi.org/10.1103/PhysRevB.73.174112

Jaasile

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