标题： 输运系数的第一性原理计算 显示英文标题

标题： The first principles calculation of transport coefficients

摘要： 我们展示了使用Green-Kubo关系从头计算输运系数（如液体粘度）的实际可行性。 对于液态铝的结果显示，统计误差仅为约5%。 通过在地球地核条件下液态铁-硫合金的结果，说明了此类计算的重要性，这些结果表明液态外核的粘度并不比常温下典型液态金属的粘度高得多。 显示英文摘要

摘要： We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a statistical error of only ca. 5%. The importance of such calculations is illustrated by results for a liquid iron-sulfur alloy under Earth's core conditions, which indicate that the viscosity of the liquid outer core is not substantially higher than that of typical liquid metals under ambient conditions.