Electronic band gaps from quantum Monte Carlo methods
Electronic band gaps from quantum Monte Carlo methods
复制标题
量子蒙特卡罗方法的电子带隙
作者：
Yubo Yang;V. Gorelov;C. Pierleoni;D. Ceperley;M. Holzmann
我们发展了一种用巨正则量子蒙特卡罗模拟计算半导体和绝缘体基本电子能隙的方法。我们讨论了有限尺寸超胞计算引入的偏差的来源，并说明了如何根据有限尺寸模拟中的可观测数据或从DFT计算中修正有限尺寸误差。我们的方法被应用于固体分子氢，并与碳和硅晶体的实验进行了比较。
We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical Quantum Monte Carlo simulations. We discuss the origin of the bias introduced by supercell calculations of finite size and show how to correct the leading and subleading finite size errors either based on observables accessible in the finite-sized simulations or from DFT calculations. Our procedure is applied to solid molecular hydrogen and compared to experiment for carbon and silicon crystals.
影响因子：
3.7
作者：
Azadi, Sam;Drummond, N. D.;Foulkes, W. M. C.
通讯作者：
Foulkes, W. M. C.
影响因子：
19.6
作者：
Pickard, Chris J.;Needs, Richard J.
通讯作者：
Needs, Richard J.