硅体系的能量图景及其力场、紧束缚方案、密度泛函方法和量子蒙特卡罗方法的描述
The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods
摘要：
研究了用各种密度泛函方法、紧束缚方案和力场计算硅系统能量分布的精度。量子蒙特卡罗结果作为准精确的参考值。除了已知的几何基态和亚稳构型的DFT方法的准确性，我们发现，DFT方法给出了类似的准确性过渡态，从而一个很好的整体描述的能量景观。另一方面，力场对地形的描述非常差，在大多数情况下过于崎岖，包含许多假的局部极小值和鞍点或高度错误的鞍点。
英文摘要：
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as quasi exact reference values. In addition to the well known accuracy of DFT methods for geometric ground states and metastable configurations we find that DFT methods give a similar accuracy for transition states and thus a good overall description of the energy landscape. On the other hand, force fields give a very poor description of the landscape that are in most cases too rugged and contain many fake local minima and saddle points or ones that have the wrong height.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
