An all‐electron numerical method for solving the local density functional for polyatomic molecules

Keywords

Eigenvalues and eigenvectors, Ritz method, Basis (linear algebra), Polyatomic ion, Numerical analysis

References

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Cited by

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• Structures and Electronic Properties of CuN (N ≤ 13) ClustersFeng Cui-Ju, Xiaoyan Zhang — 2009
• Defects-enhanced dissociation of H2 on boron nitride nanotubes.Xiaojun Wu, Jinlong Yang, Jian Hou — 2006
• Ultrafast Interfacial Proton-Coupled Electron TransferBin Li, Jin Zhao, Ken Onda — 2006
• Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis setsNicholas Rossi — 2008
• Multicenter-type corrections to standard DFT exchange and correlation functionalsIvano Tavernelli, I‐Chun Lin, Ursula Röthlisberger — 2009
• Electronic-type- and diameter-dependent reduction of single-walled carbon nanotubes induced by adsorption of electron-donor molecules.Jing Zhou, Yutaka Maeda, Jing Lü — 2008
• A density-functional study of the structures and electronic properties of neutral, anionic, and endohedrally doped In(x)P(x) clusters.Carlos F. Heredero — 2009
• Modulating the optical and electronic properties of highly symmetric Si quantum dotsTim Hughes — 2009
• Synthesis and characterization of Th2N2(NH) isomorphous to Th2N3.Chinthaka M. Silva, C. B. Yeamans, Philippe F. Weck — 2012
• Theoretical investigation of an energetic fullerene derivativeLewis A. Mennerick, Mehrangiz Najafizadeh — 2010
• Local Exchange Potentials in Density Functional TheoryT W Hollins — 2014
• Computational studies of phosphate clusters and bioglassesEmilia Tang — 2011
• Dangling bond-induced graphitization process on the (111) surface of diamond nanoparticles.Victoria Compañ, Guillem Feixas, Dámaris Muñoz Cano — 2011
• Approche couplée chimique, spectroscopique et de modélisation ab initio à la réactivité de surface : application à la rétention des anions par la sidériteVivien Badaut — 2010
• Structure, electronic, and optical properties of TiO2 atomic clusters: an ab initio study.エキ子 佐藤, 千登世 渡邊 — 2011
• The electronic and topological properties of interactions between 1-butyl-3-methylimidazolium hexafluorophosphate/tetrafluoroborate and thiophene.Ю. О. Іщейкіна, О. В. Гапон — 2012
• Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium-ion batteries?清隆 広川 — 2013
• A new fluorescent and electrochemical Zn2+ ion sensor based on Schiff base derived from benzil and L-tryptophan.Sylvia Resa López — 2014
• Synthesis, characterization, and antitumor activity of water-soluble (arene)ruthenium(II) derivatives of 1,3-dimethyl-4-acylpyrazolon-5-ato ligands. First example of Ru(arene)(ligand) antitumor species involving simultaneous Ru-N7(guanine) bonding and ligand intercalation to DNA.Aina Torrent-Lenzen — 2014

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