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能带结构计算 已有2人参与
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| 计算能带结构及电子态密度是，选择CASTEP还是DMOL3，哪个才是最优选项呢？ |
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2楼2022-03-18 11:31:11
wangyikeco
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感谢参与，应助指数 +1
虾仁猪心晖: 金币+1 2022-03-19 12:22:55
感谢参与，应助指数 +1
虾仁猪心晖: 金币+1 2022-03-19 12:22:55
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选择 ELK (FREE) https://elk.sourceforge.io/ The ELK code An all-electron full-potential linearized augmented-plane wave (LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably. Or WIEN2k ($500) https://www.wien2k.at/ The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features. |
3楼2022-03-19 00:27:15
4楼2022-03-19 13:49:18