
[関連PubMed/MEDLINE情報] 合計出現文献数: 51



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略語: 
LSDA (>> 共起略語)

展開形: 
local spin density approximation











No. 
発表年 
題目 
共起略語 
1 
2022 

metaGGA, PBE, SCAN 
2 
2022 
FermiLöwdin orbital selfinteraction correction of adsorption energies on transition metal ions. 
DFT, FLO, PBE, PZSIC 
3 
2021 
Exploring and enhancing the accuracy of interiorscaled PerdewZunger selfinteraction correction. 
GGA, LSIC, PZSIC, SCAN, SIE 
4 
2020 
Importance of selfinteractionerror removal in density functional calculations on water cluster anions. 
DFAs, PBE, SCAN, SIC, SIE, VDEs 
5 
2020 
On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations. 
DFT, SMD 
6 
2020 
Phase stability, mechanical, electronic, magnetic and optical properties of tetragonal and cubic M3V (M: Pd, Pt) structures. 
DOS, FPLAPW, GGA, WCGGA 
7 
2019 
A step in the direction of resolving the paradox of PerdewZunger selfinteraction correction. 
GGA, LSIC, PZSIC, SI 
8 
2019 
PerdewZunger selfinteraction correction: How wrong for uniform densities and largeZ atoms? 
PBE, PZ, SCAN, SIC 
9 
2018 
FermiLowdin orbital selfinteraction correction to magnetic exchange couplings. 
DFT, FLOSIC 
10 
2018 
Shrinking SelfInteraction Errors with the FermiLowdin Orbital SelfInteractionCorrected Density Functional Approximation. 
FLOSIC, PBE, SIE 
11 
2017 
Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes. 
DMC, GGAs, NGAs 
12 
2016 
Local electronelectron interaction strength in ferromagnetic nickel determined by spinpolarized positron annihilation. 
DMFT 
13 
2015 
Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group1 and Group2 Metal Atoms. 
BDE, DFTD, EA, EE, GGA, IE, IP, NGA 
14 
2015 
Multiresolution quantum chemistry in multiwavelet bases: excited states from timedependent HartreeFock and density functional theory via linear response. 
BSH, MRA, TD 
15 
2015 
Semilocal density functional obeying a strongly tightened bound for exchange. 
DFT, GGAs, MGGAMVS 
16 
2014 
Accurate homogeneous electron gas exchangecorrelation free energy for local spindensity calculations. 
RPIMC 
17 
2014 
Correlation effects in fccFe(x)Ni(1x) alloys investigated by means of the KKRCPA. 
KKRCPA 
18 
2014 
Density functionals that recognize covalent, metallic, and weak bonds. 
GGA, MGGA 
19 
2014 
Towards improved local hybrid functionals by calibration of exchangeenergy densities. 
GGA, LYP, PBE 
20 
2013 
Effect of spinorbit coupling on magnetic and orbital order in MgV2O4. 
SO 
21 
2013 
Origin of magnetism and quasiparticles properties in Crdoped TiO2. 
 
22 
2013 
Tests of ExchangeCorrelation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds. 
DFTD, GGA, HF, MR, MUE, NGA 
23 
2012 
Importance of the correlation contribution for local hybrid functionals: range separation and selfinteraction corrections. 
LMFs, LR, SR 
24 
2012 
Infrared spectroscopy and the ferromagnetic transition in Gd. 
LMTO 
25 
2012 
Systhesis, phase transformation and photoluminescence properties of Eu:La(1x)Gd(x)VO4 nanofibers by electrospinning method. 
TGDSC 
26 
2011 
DFT studies of the phenol adsorption on boron nitride sheets. 
BN 
27 
2011 
Optimized effective potential model for the double perovskites Sr₂  xYxVMoO₆ and Sr₂  xYxVTcO₆. 
 
28 
2010 
Contrasts in structural and bonding representations among polar intermetallic compounds. Strongly differentiated Hamilton populations for three related condensed cluster halides of the rareearth elements. 
COHP, LMTO 
29 
2010 
The RPA Atomization Energy Puzzle. 
GGA, RPA, vdWDF 
30 
2009 
A simple nonlocal model for exchange. 
HF 
31 
2009 
Calculation of semiconductor band gaps with the M06L density functional. 
BLYP, HSE, PBE, TPSS 
32 
2009 
Firstprinciples calculation on the Curie temperature of Gd(3)NiSi(2). 
 
33 
2009 
Full potential results on the magnetooptical properties of the Heuslercompounds Co(2)FeX (X = Al, Ga, Si and Ge). 
FPLAPW, GGA, MO 
34 
2009 
Spinpolarized structural, electronic, and magnetic properties of diluted magnetic semiconductors Cd(1x)Mn(x)S and Cd(1x)Mn(x)Se in zinc blende phase. 
DMSs 
35 
2007 
Calculated magnetooptical Kerr spectra of the halfHeusler compounds AuMnX (X = In, Sn, Sb). 
DFT 
36 
2007 
Comparative computational and experimental study on the thermochemistry of the chloropyrimidines. 
 
37 
2007 
Comparison of DFT methods for molecular orbital eigenvalue calculations. 
DFT, EAs, GGA, HOMO, LUMO, TDDFT 
38 
2007 
Electronphonon renormalization in cuprate superconductors. 
eph 
39 
2007 
Firstprinciples study of structural, electronic, and multiferroic properties in BiCoO3. 
CAFM 
40 
2007 
Magnetite: a search for the halfmetallic state. 
DFT 
41 
2007 
Xray magnetic circular dichroism in UGe(2): firstprinciples calculations. 
LMTO, XMCD 
42 
2006 
Databases for transition element bonding: metalmetal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations. 
GGA 
43 
2006 
Lithium adsorption on graphite from density functional theory calculations. 
DFT, PBE 
44 
2006 
Scaling down the PerdewZunger selfinteraction correction in manyelectron regions. 
DFAs, SIC 
45 
2005 
Accurate Atomic and Molecular Calculations without Gradient Corrections: Scaled SVWNV Density Functional. 
DFT 
46 
2005 
Density functionals for inorganometallic and organometallic chemistry. 
GGA 
47 
2005 
Energy band gaps and lattice parameters evaluated with the HeydScuseriaErnzerhof screened hybrid functional. 
HSE, MAE 
48 
2004 
Electronic structures of RTe2 (R = La,Ce): a clue to the pressureinduced superconductivity in CeTe1.82. 
CDW 
49 
2004 
Fermi surface of NaxCoO2. 
LDA 
50 
2002 
Large orbital moments and internal magnetic fields in lithium nitridoferrate(I). 
 
51 
2000 
Understanding STM images and EELS spectra of oxides with strongly correlated electrons: a comparison of nickel and uranium oxides 
 
