Investigation of a grid-free density functional theory (DFT) approach
نویسندگان
چکیده
منابع مشابه
Investigation of Nickle nanoclusters properties by density functional theory
Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...
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Density functional theory(DFT) has gained popularity because it can frequently give accurate energies and geometries. The evaluation of DFT integrals in a fully analytical manner is generally impossible; thus, most implementations use numerical quadrature over grid points. The grid-free approaches were developed as a viable alternative based upon the resolution of the identity (RI). Of particul...
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Background: In recent years, advances in nanotechnology presents opportunities to overcome limitations in targeted drug delivery. Nano drug carriers have the ability to change the pharmacokinetics of drugs and can improve efficacy and reduce side effects. The objective of the present work is to study the interaction of Hydralazine with functionalized carbon nanotubes by performing density funct...
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Wei-Liang Zhu,†,‡ Xiao-Jian Tan,‡ Chum Mok Puah,*,† Jian-De Gu,‡ Hua-Liang Jiang,*,‡,§ Kai-Xian Chen,‡ Clifford E. Felder,§ Israel Silman,| and Joel L Sussman*,§ Chemical Process and Biotechnology Department, Singapore Polytechnic, 500 DoVer Road, Singapore 139651, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Chinese A...
متن کاملIons in solution: density corrected density functional theory (DC-DFT).
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1998
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.476494