标题： 冰中氢键和范德华力在常压和高压下的情况 显示英文标题

标题： Hydrogen bonds and van der Waals forces in ice at ambient and high pressures

摘要： 第一性原理方法，密度泛函理论（DFT）和量子蒙特卡洛，已被用于研究冰在常温和高压相中的范德华（vdW）力与氢（H）键之间的平衡。 在更高压力下，来自vdW的晶格能贡献增加，而来自H键的贡献减少，导致vdW对晶体冰相之间转变压力有显著影响。 一个重要结果，可能对一般分子晶体具有相关性，是那些忽略vdW力的DFT泛函得到的转变压力被大大高估。 显示英文摘要

摘要： The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H) bonding in ambient and high pressure phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from H bonding decreases, leading vdW to have a substantial effect on the transition pressures between the crystalline ice phases. An important consequence, likely to be of relevance to molecular crystals in general, is that transition pressures obtained from DFT functionals which neglect vdW forces are greatly overestimated.