Using Equilibrium Statistical Charge Density to Improve Convergence Efficiency of the Non-Equilibrium Statistical Electronic Scattering System of Density Functional Theory
碩士 === 國立交通大學 === 電子物理系所 === 105 === The quantum transport in an atomic-scale junction under the ballistic quantum transport regime has been studied using first-principles approaches. We can improve efficiency by change self-consistently flow. In this work, we report DFT calculations for density of...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Others |
| Language: | zh-TW |
| Published: |
2016
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| Online Access: | http://ndltd.ncl.edu.tw/handle/13798552206467528134 |