Uncertainty in phase diagram simulations with interatomic potentials

基于原子间相互作用势的原子模拟在计算化学、物理学和材料科学中有着广泛的应用。目前，许多重要的过程是超出了量子力学方法，如密度泛函理论，只有经验的潜力可以达到必要的微观结构的长度尺度和扩展的时间尺度。目前，几乎不可能在复杂的原子模拟的输出上设置有意义的误差条。这个博士项目将通过与ICAMS（波鸿，德国）和OpenKIM项目（美国）的合作伙伴合作，将模拟结果与潜在的形式和参数联系起来，来解决这一挑战。美国明尼苏达州）

Atomistic simulations with interatomic potentials are very widely used throughout computational chemistry, physics and materials science. Currently many important processes are beyond the reach of quantum mechanical methods such as density functional theory; only empirical potentials can reach the necessary microstructural length scales and extended time scales. Currently it is almost impossible to put meaningful error bars on the output of complex atomistic simulations. This PhD project will address this challenge by relating simulation outcomes to the form and parameters of the potential, in collaboration with partners at ICAMS (Bochum, Germany) and the OpenKIM project (U. Minnesota, USA)