Why does the B3LYP hybrid functional fail for metals? (English)
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- New search for: Paier, Joachim
- New search for: Marsman, Martijn
- New search for: Kresse, Georg
- New search for: Paier, Joachim
- New search for: Marsman, Martijn
- New search for: Kresse, Georg
In:
The Journal of Chemical Physics
;
127
, 2
;
024103-
;
2007
- Article (Journal) / Electronic Resource
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Title:Why does the B3LYP hybrid functional fail for metals?
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Contributors:
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Published in:The Journal of Chemical Physics ; 127, 2 ; 024103-
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Publisher:
- New search for: American Institute of Physics
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Publication date:2007-07-14
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Size:10 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 127, Issue 2
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 020201
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Announcement: Communications and Letters to the EditorLadanyi, Branka M. et al. | 2007
- 024101
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Nonlocal Wigner-like correlation energy density functional: Parametrization and tests on two-electron systemsKatriel, Jacob / Bauer, Michael / Springborg, Michael / McCarthy, Shane P. / Thakkar, Ajit J. et al. | 2007
- 024102
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Coupling term derivation and general implementation of state-specific multireference coupled cluster theoriesEvangelista, Francesco A. / Allen, Wesley D. / Schaefer, Henry F. et al. | 2007
- 024103
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Why does the B3LYP hybrid functional fail for metals?Paier, Joachim / Marsman, Martijn / Kresse, Georg et al. | 2007
- 024104
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Molecular potential energy surfaces constructed from interpolation of systematic fragment surfacesCollins, Michael A. et al. | 2007
- 024105
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Study of self-assembly of symmetric coil-rod-coil ABA-type triblock copolymers by self-consistent field lattice methodChen, Ji-Zhong / Zhang, Cheng-Xiang / Sun, Zhao-Yan / An, Li-Jia / Tong, Zhen et al. | 2007
- 024106
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Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave functionMusiał, Monika / Bartlett, Rodney J. et al. | 2007
- 024107
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Extraction of configurational entropy from molecular simulations via an expansion approximationKillian, Benjamin J. / Yundenfreund Kravitz, Joslyn / Gilson, Michael K. et al. | 2007
- 024108
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On the exchange-hole model of London dispersion forcesA´ngya´n, Ja´nos G. et al. | 2007
- 024109
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Particle-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditionsNeelov, Alexey / Ghasemi, S. Alireza / Goedecker, Stefan et al. | 2007
- 024301
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Spin-orbit coupling in complexes of toluene with rare gas atomsOliver, Thomas A. A. / Taylor, Peter R. / Doyle, Richard J. / Mackenzie, Stuart R. et al. | 2007
- 024302
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Synchrotron radiation study of chloromethane clusters: Effects of polarizability and dipole moment on core level chemical shiftsRosso, A. / Lindblad, A. / Lundwall, M. / Rander, T. / Svensson, S. / Tchaplyguine, M. / O¨hrwall, G. / Bjo¨rneholm, O. et al. | 2007
- 024303
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Correlation between atomic orientation and product angular momentum alignment in the reaction of oriented Ar (3P2) with CH3OHOhoyama, H. / Matsumura, T. / Yasuda, K. / Watanabe, D. / Kasai, T. et al. | 2007
- 24304
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Rate constant for OH(2&Pgr;)+O(3P)→H(2S)+O2(3&Sgr;g-) reaction on an improved emph TYPE="1">ab initio potential energy surface and implications for the interstellar oxygen problemXu, Chuanxiu et al. | 2007
- 024304
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Rate constant for OH(2Π)+O(3P)→H(2S)+O2(3Σg−) reaction on an improved ab initio potential energy surface and implications for the interstellar oxygen problemXu, Chuanxiu / Xie, Daiqian / Honvault, Pascal / Lin, Shi Ying / Guo, Hua et al. | 2007
- 024305
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Selective photodissociation of O–H and O–D bonds from ground vibrational state of HOD using simple UV pulsesSarma, Manabendra / Adhikari, S. / Mishra, Manoj K. et al. | 2007
- 024306
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Novel infrared spectra for intermolecular dihydrogen bonding of the phenol-borane-trimethylamine complex in electronically excited stateZhao, Guang-Jiu / Han, Ke-Li et al. | 2007
- 024307
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On the internal rotations in p-cresol in its ground and first electronically excited statesHellweg, Arnim / Ha¨ttig, Christof et al. | 2007
- 24308
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emph TYPE="1">Ab initio calculations on SnCl2 and Franck-Condon factor simulations of its a~-X~ and B~-X~ absorption and single-vibronic-level emission spectraLee, Edmond P.F. et al. | 2007
- 024308
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Ab initio calculations on SnCl2 and Franck-Condon factor simulations of its a˜-X˜ and B˜-X˜ absorption and single-vibronic-level emission spectraLee, Edmond P. F. / Dyke, John M. / Mok, Daniel K. W. / Chow, Wan-ki / Chau, Foo-tim et al. | 2007
- 024309
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On the spin-orbit splitting of CuCl2 in its 2Πg ground stateHodges, Philip J. / Ross, Amanda J. / Crozet, Patrick / Salami, Houssam / Brown, John M. et al. | 2007
- 024501
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Bimodal Floquet description of heteronuclear dipolar decoupling in solid-state nuclear magnetic resonanceLeskes, Michal / Thakur, Rajendra Singh / Madhu, P. K. / Kurur, Narayanan D. / Vega, Shimon et al. | 2007
- 024502
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Microstructure of neat alcohols: A molecular dynamics studyZoranic´, Larisa / Sokolic´, Franjo / Perera, Aure´lien et al. | 2007
- 024503
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Nonideality in diffusion of ionic and hydrophobic solutes and pair dynamics in water-acetone mixtures of varying compositionGupta, Rini / Chandra, Amalendu et al. | 2007
- 024504
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Hydrogen bond dynamics and water structure in glucose-water solutions by depolarized Rayleigh scattering and low-frequency Raman spectroscopyPaolantoni, Marco / Sassi, Paola / Morresi, Assunta / Santini, Sergio et al. | 2007
- 024505
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Electron spin resonance study on H6+, H5D+, H4D2+, and H2D4+ in solid parahydrogenKumagai, Jun / Inagaki, Hiroki / Kariya, Susumu / Ushida, Takahiro / Shimizu, Yuta / Kumada, Takayuki et al. | 2007
- 024506
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Propagation of terahertz pulses in photoexcited media: Analytical theory for layered systemsKuzˇel, P. / Kadlec, F. / Neˇmec, H. et al. | 2007
- 024507
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Quadrupole contribution to the third-order optical activity spectroscopyChoi, Jun-Ho / Cho, Minhaeng et al. | 2007
- 024508
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Corridor of existence of thermodynamically consistent solution of the Ornstein-Zernike equationVorob’ev, V. S. / Martynov, G. A. et al. | 2007
- 024701
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Geometric and electronic structures of NO dimer layers on Rh(111) studied with near edge x-ray absorption fine structure spectroscopy: Experiment and theoryNakai, Ikuyo / Kondoh, Hiroshi / Shimada, Toru / Yokota, Reona / Katayama, Tetsuo / Ohta, Toshiaki / Kosugi, Nobuhiro et al. | 2007
- 024702
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Self-assembly of semifluorinated n-alkanethiols on {111}-oriented Au investigated with scanning tunneling microscopy experiment and theoryPatole, Samson N. / Baddeley, Christopher J. / O’Hagan, David / Richardson, Neville V. / Zerbetto, Francesco / Zotti, Linda A. / Teobaldi, Gilberto / Hofer, Werner A. et al. | 2007
- 024703
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Nucleation of chemical waves at defects: A mirror electron microscopy study of catalytic CO oxidation on Pt(110)Wei, Han / Lilienkamp, G. / Imbihl, R. et al. | 2007
- 024704
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Hydronium ion motion in nanometer 3-methyl-pentane filmsBell, Richard C. / Wu, Kai / Iedema, Martin J. / Cowin, James P. et al. | 2007
- 024705
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Density functional theory study of CHx (x=1–3) adsorption on clean and CO precovered Rh(111) surfacesYang, Ming-Mei / Bao, Xin-He / Li, Wei-Xue et al. | 2007
- 024706
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Kinetic lattice grand canonical Monte Carlo simulation for ion current calculations in a model ion channel systemHwang, Hyonseok / Schatz, George C. / Ratner, Mark A. et al. | 2007
- 024901
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Gate-induced switching and negative differential resistance in a single-molecule transistor: Emergence of fixed and shifting states with molecular lengthFarajian, A. A. / Belosludov, R. V. / Mizuseki, H. / Kawazoe, Y. / Hashizume, T. / Yakobson, B. I. et al. | 2007
- 024902
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Water absorption in polyethylene under external electric fieldsJohansson, E. / Bolton, K. / Ahlstro¨m, P. et al. | 2007
- 024903
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Relaxation during polymerization on slow heating and the vibrational heat capacity of the polymersFerrari, C. / Tombari, E. / Salvetti, G. / Johari, G. P. et al. | 2007
- 024904
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Diffusion of chain molecules and mixtures in carbon nanotubes: The effect of host lattice flexibility and theory of diffusion in the Knudsen regimeJakobtorweihen, S. / Lowe, C. P. / Keil, F. J. / Smit, B. et al. | 2007
- 025101
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Potential energy surfaces for small alcohol dimers. II. Propanol, isopropanol, t-butanol, and sec-butanolRowley, Richard L. / Tracy, Christopher M. / Pakkanen, Tapani A. et al. | 2007
- 25101
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Potential energy surfaces for small alcohol dimers. II. Propanol, isopropanol, t-butanol, and emph TYPE="1">sec-butanolRowley, Richard L. et al. | 2007
- 026101
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Aggregation effects on two-photon absorption spectra of octupolar moleculesLiu, Kai / Wang, Yanhua / Tu, Yaoquan / A˚gren, Hans / Luo, Yi et al. | 2007
- 29901
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Publisher's Note: "Synthesis and characterization of colloidal ternary ZnCdSe semiconductor nanorods" [J. Chem. Phys. emph TYPE="3">125, 164711 (2006)]Lee, Hyeokjin et al. | 2007
- 029901
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Publisher’s Note: “Synthesis and characterization of colloidal ternary ZnCdSe semiconductor nanorods” [J. Chem. Phys. 125, 164711 (2006)]Lee, Hyeokjin / Holloway, Paul H. / Yang, Heesun / Hardison, Lindsay / Kleiman, Valeria D. et al. | 2007