原子轨道的线性组合
混合功能
从头算
材料科学
原子轨道
半导体
原子单位
密度泛函理论
堆栈(抽象数据类型)
计算机科学
计算化学
光电子学
化学
物理
量子力学
基准集
电子
程序设计语言
作者
Petr Khomyakov,Jess Wellendorff,Mattias Lau Nøhr Palsgaard,Tue Gunst,Haruhide Miyagi,Brecht Verstichel,Fabiano Corsetti,Vaida Arcisauskaite,Umberto Martinez,Anders Blom,Søren Smidstrup
标识
DOI:10.1109/sispad54002.2021.9592563
摘要
We demonstrate an efficient method for high-accuracy ab initio simulations for semiconductor device technology development, such as high-k metal gate stack engineering and investigation of 2D material-based FET performance. The method combines the HSE06 hybrid density functional with linear combination of atomic orbitals (LCAO) basis sets, as implemented in the QuantumATK atomic-scale modeling platform. We show that HSE06-LCAO predicts accurate band energies and enables large-scale HSE06 simulations for systems comprising thousands of atoms using modest computational resources.
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