OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes
OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes
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DOI：
10.1016/j.cpc.2014.02.013
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发表时间：
2014-05-01
影响因子：
6.3
通讯作者：
Yates, Jonathan R.
中科院分区：
文献类型：
--
作者：
Morris, Andrew J.;Nicholls, Rebecca J.;Yates, Jonathan R.
我们介绍了OptaDOS，这是一个由单粒子本征能和偶极跃迁系数计算核-电子和低损耗电子能量损失谱(EELS)和光谱以及总电子态密度(DOS)、投影电子态密度(DOS)和联合电子态密度(DOS)的程序。能量损失谱是探测材料内部键合的重要工具。对这些光谱的解释可以用第一性原理计算来辅助。光谱是由本征能通过在布里渊区积分产生的。该代码的一个重要特征是，这种积分是使用自适应或线性外推加宽方法的选择来执行的，我们展示了产生比标准固定宽度高斯加宽更高精度的谱。OptaDOS可以直接连接到任何电子结构代码。OptaDOS是根据http://www.optados.org.提供的GNU通用公共许可证免费提供的
We present OptaDOS, a program for calculating core-electron and low-loss electron energy loss spectra (EELS) and optical spectra along with total-, projected- and joint-density of electronic states (DOS) from single-particle eigenenergies and dipole transition coefficients. Energy-loss spectroscopy is an important tool for probing bonding within a material. Interpreting these spectra can be aided by first principles calculations. The spectra are generated from the eigenenergies through integration over the Brillouin zone. An important feature of this code is that this integration is performed using a choice of adaptive or linear extrapolation broadening methods which we show produces higher accuracy spectra than standard fixed-width Gaussian broadening. OptaDOS may be straightforwardly interfaced to any electronic structure code. OptaDOS is freely available under the GNU General Public licence from http://www.optados.org.