Contents of FPII[Up][CMSU]
(Start, 1/29, 2002)(Update, 6/6, 2011)
Study of the first-principles calculations
(Keywords)
[Density functional,First-principles,Band calculation,DFT,LDA]
[Strong correlation,Diffusion Monte Carlo,Pseudopotential]
[FLAPW,FP-LMTO,FPMD,NCPS2K,Database,Electronic structure,Beyond LDA]
[graphene,graphite,TiO2,LiV2O4,(Pb2Cu)Sr2(Dy,Ce)nCu2O2n+6,SrRhO3,CuIr2S4,MgB2,LiBC,Nb,NbSe2,HBC,MgB(h-BN)]
[NaV2O4,Glass compounds,TeO2,h-BN,5H-BN]
[Transition metal oxide,Transition metal carbide,Transition metal nitride]
[High pressure,Work function,Dielectric function,Structural optimization,Orbital polarization,Wannier function]
[Band structure,Fermi surface,Density of state,DOS,Hc2,Negative Poisson ratio]
(Recent studies)
- [Projects]
-
- [Studies](Publication list)
- Open the library routines(programs) for electronic structure calculationes [SANZEN]
- First-principles calculations for transition metal surfaces adsorbed NO, CO molecules
- Development of first-principles calculation methods for strong-correlation systems
- Study of solid sodium using Quantum Monte Carlo (QMC) method
- First-principles calculations for TiO2 under high pressure
- First-principles calculations for CuIr2S4 and related materials under high pressure
- Photoinduced transition between conventional and topological insulators in two-dimensional electronic systems
- Quantum Hall effects of graphene and related calculations
- First-principles calculations for Sb(111) surfaces [Ref: ARPES (Takahashi laboratory, Tohoku univ.)]
- First-principles calculations for transition metal oxides
- First-principles calculations of the electronic properties for materials under high pressure conditions
- First-principles calculations for PbZrO3, PbTiO3 and CaTiO3 (001) surfaces
- First-principles calculations for SrRhO3 and related materials
- First-principles calculations for NaV2O4, Na2OsO4
- First-principles calculations of Hc2 for Nb, NbSe2, MgB2
- Orbital Polarization in Itinerant Magnets
- Lattice Distortion and Magnetism of 3d-t2g Perovskite Oxides
- First-principles Wannier function and effective lattice fermion models for narrow-band compounds
- First-Principles Calculations of BiMnO3
- First-Principles Calculations of KO2
- First-Principles Calculations of transition metal diboride surfaces[NIMS NOW International 2010, Vol. 8, No. 3]
- First-Principles Calculations of glass compounds
- Model calculations of crystal lattices with a negative Poisson ratio originated from the electrostatic interaction
- First-principles calculations for transition metal nitride surfaces
- First-principles calculations for MgB2 under high pressure
- First-principles calculations for [LiBC] and related materials (HBC, MgB(h-BN), C6B2, etc.) under anisotropic compression [Negative Poisson ratio]
- First-Principles Study of C6M2 (M = B, Al, Mg, Li), C7B and Related Compounds (AlC2, MgC2, LiC2, LiB2)
- First-principles calculations for h-BN, 5H-BN(and related polytypes), and related phases
- [Former Projects]
- "Diffusion Monte Carlo study on periodic solid systems"(R. Maezono), Grant-in-Aid for Scientific Research in Priority Areas, "Development of New Quantum Simulators and Quantum Design" of The Ministry of Education, Culture, Sports, Science, and Technology, Japan, (2005.10 - 2009.3)
- "Development of Quantum Simulation treating Proton and Positron"(R. Maezono), Grants-in-Aid for Scientific Research of The Ministry of Education, Culture, Sports, Science, and Technology, Japan, (2006.4 - 2008.3)
- "Precise electronic structure calculations on biochemical molecules including transition metal ions", Japan Science and Technology Agency, Precursory Research for Embryonic Science and Technology, R. Maezono(2004.10 - 2007.9)
-
- "Ab-initio study on the electron correlations", T. Sasaki(2003 - 2005)
- "Development and Application of First-principles Electronic Structure Calculations under Extreme Conditions", M. Arai(2002 - 2005)
(Link)
[CMSU][NIMS][MEXT][Cabinet][UN][Up]
(J):Japanese, Webmaster(K. Kobayashi): kobayashi.kazuaki-@-nims.go.jp :("-@-" --> "@", for [against spam-mail])