scholarly journals Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems

2016 ◽  
Vol 38 (1) ◽  
pp. 7-14 ◽  
Author(s):  
Hiromi Nakai ◽  
Takeshi Yoshikawa ◽  
Yutaro Nonaka
Keyword(s):  
Excited State ◽  
Search Algorithm ◽  
Dynamic Polarizability ◽  
State Calculation ◽  
Large Systems ◽  
Excited State Calculation

scholarly journals Low-Scaling Excited State Calculation Using the Block Interaction Product State

2022 ◽  
pp. 462-470
Author(s):  
Ke Wang ◽  
Zhaoxuan Xie ◽  
Zhen Luo ◽  
Haibo Ma
Keyword(s):  
Excited State ◽  
Product State ◽  
Block Interaction ◽  
Interaction Product ◽  
State Calculation ◽  
Excited State Calculation

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

2008 ◽  
Vol 29 (14) ◽  
pp. 2311-2316 ◽  
Author(s):  
Takashi Tsuchimochi ◽  
Masato Kobayashi ◽  
Ayako Nakata ◽  
Yutaka Imamura ◽  
Hiromi Nakai
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Projection Method ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
State Calculation ◽  
Excited State Calculation ◽  
Dependent Density

scholarly journals Localized-density-matrix method and its application to nanomaterials

2000 ◽  
Vol 72 (1-2) ◽  
pp. 281-291 ◽  
Author(s):  
GuanHua Chen ◽  
Satoshi Yokojima ◽  
WanZhen Liang ◽  
XiuJun Wang
Keyword(s):  
Carbon Nanotubes ◽  
Excited State ◽  
Density Matrix ◽  
Absorption Spectra ◽  
Matrix Method ◽  
Nanoscale Materials ◽  
Large Systems

The localized-density-matrix (LDM) method has been developed to calculate the excited state properties of very large systems containing thousands of atoms. It is particularly suitable for simulating the dynamic electronic processes in nanoscale materials, and has been applied to poly(p-phenylenevynelene) (PPV) aggregates and carbon nanotubes. Absorption spectra of PPVs and carbon nanotubes have been calculated and compared to the experiments.

scholarly journals Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

2018 ◽  
Vol 116 (11) ◽  
pp. 1452-1459 ◽  
Author(s):  
Magnus W. D. Hanson-Heine ◽  
Michael W. George ◽  
Nicholas A. Besley
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Large Systems ◽  
Dependent Density

Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

2014 ◽  
Vol 140 (14) ◽  
pp. 144101 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Satoshi Yokojima ◽  
Kazuo Kitaura ◽  
Minoru Sakurai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Molecular Orbital ◽  
Density Functional ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Functional Theory ◽  
Fragment Molecular Orbital ◽  
Large Systems
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