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■ 略語/展開語 : LSDA/local spin density approximation

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
2022 meta-GGA, PBE, SCAN
2022 Fermi-Löwdin orbital self-interaction correction of adsorption energies on transition metal ions. DFT, FLO, PBE, PZ-SIC
2021 Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction. GGA, LSIC, PZ-SIC, SCAN, SIE
2020 Importance of self-interaction-error removal in density functional calculations on water cluster anions. DFAs, PBE, SCAN, SIC, SIE, VDEs
2020 On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations. DFT, SMD
2020 Phase stability, mechanical, electronic, magnetic and optical properties of tetragonal and cubic M3V (M: Pd, Pt) structures. DOS, FP-LAPW, GGA, WC-GGA
2019 A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. GGA, LSIC, PZSIC, SI
2019 Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? PBE, PZ, SCAN, SIC
2018 Fermi-Lowdin orbital self-interaction correction to magnetic exchange couplings. DFT, FLO-SIC
10  2018 Shrinking Self-Interaction Errors with the Fermi-Lowdin Orbital Self-Interaction-Corrected Density Functional Approximation. FLO-SIC, 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 electron-electron interaction strength in ferromagnetic nickel determined by spin-polarized positron annihilation. DMFT
13  2015 Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms. BDE, DFT-D, EA, EE, GGA, IE, IP, NGA
14  2015 Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree-Fock and density functional theory via linear response. BSH, MRA, TD
15  2015 Semilocal density functional obeying a strongly tightened bound for exchange. DFT, GGAs, MGGA-MVS
16  2014 Accurate homogeneous electron gas exchange-correlation free energy for local spin-density calculations. RPIMC
17  2014 Correlation effects in fcc-Fe(x)Ni(1-x) alloys investigated by means of the KKR-CPA. KKR-CPA
18  2014 Density functionals that recognize covalent, metallic, and weak bonds. GGA, MGGA
19  2014 Towards improved local hybrid functionals by calibration of exchange-energy densities. GGA, LYP, PBE
20  2013 Effect of spin-orbit coupling on magnetic and orbital order in MgV2O4. SO
21  2013 Origin of magnetism and quasiparticles properties in Cr-doped TiO2. ---
22  2013 Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds. DFT-D, GGA, HF, MR, MUE, NGA
23  2012 Importance of the correlation contribution for local hybrid functionals: range separation and self-interaction 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(1-x)Gd(x)VO4 nanofibers by electrospinning method. TG-DSC
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 rare-earth elements. COHP, LMTO
29  2010 The RPA Atomization Energy Puzzle. GGA, RPA, vdW-DF
30  2009 A simple nonlocal model for exchange. HF
31  2009 Calculation of semiconductor band gaps with the M06-L density functional. BLYP, HSE, PBE, TPSS
32  2009 First-principles calculation on the Curie temperature of Gd(3)NiSi(2). ---
33  2009 Full potential results on the magneto-optical properties of the Heuslercompounds Co(2)FeX (X = Al, Ga, Si and Ge). FPLAPW, GGA, MO
34  2009 Spin-polarized structural, electronic, and magnetic properties of diluted magnetic semiconductors Cd(1-x)Mn(x)S and Cd(1-x)Mn(x)Se in zinc blende phase. DMSs
35  2007 Calculated magneto-optical Kerr spectra of the half-Heusler 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, TD-DFT
38  2007 Electron-phonon renormalization in cuprate superconductors. e-ph
39  2007 First-principles study of structural, electronic, and multiferroic properties in BiCoO3. C-AFM
40  2007 Magnetite: a search for the half-metallic state. DFT
41  2007 X-ray magnetic circular dichroism in UGe(2): first-principles calculations. LMTO, XMCD
42  2006 Databases for transition element bonding: metal-metal 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 Perdew-Zunger self-interaction correction in many-electron 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 Heyd-Scuseria-Ernzerhof screened hybrid functional. HSE, MAE
48  2004 Electronic structures of RTe2 (R = La,Ce): a clue to the pressure-induced 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 ---