随着计算机技术的不断发展，第一性原理模拟对于凝聚态物理研究的推动力与日俱增，尤其是完全考虑精确电子结构和复杂原子运动规律的全量子化模拟。一方面人们致力于发展更精确的基于波函数理论的电子结构方法；另一方面基于第一性原理的分子动力学方法也取得了长足的发展。然而在精确的电子结构层面考虑原子核运动的方法和研究还很稀缺，因此很多新奇的物理效应不能被准确地描述。本项目将致力于发展基于量子蒙特卡洛（包括扩散蒙特卡洛和全组态量子蒙特卡洛）的第一性原理分子动力学方法。本项目中的新方法将继续推动第一性原理全量子化计算的进一步发展。我们还将基于新发展的方法尝试探索离子水溶液和表面水分解中的新效应。我们的研究将更深入地揭示水的全量子效应，我们的方法也可以应用到其他凝聚态物理问题中。

With the recent development of computational power, first principles simulations are becoming more and more important to the condensed matter physics researches, especially full quantum approaches considering both accurate electronic structure and complex nuclear motion. On the one hand, more accurate wave function based electronic structure methods have been invented. On the other hand, first principles molecular dynamics have been widely adopted. However, considering atomic motions based on highly accurate electronic structure is still rare, hence many intriguing physics have not been understood. Aimed at promoting first principles full quantum simulations to a new level, this project is devoted to develop molecular dynamics methods based on quantum Monte Carlo, including diffusion Monte Carlo and full configuration interaction quantum Monte Carlo. Built on the new methods we propose to study new effects in ionic solutions and water dissociation on surfaces. Our study will establish a deeper understanding of full quantum effects in water, and our approaches are applicable in other condensed matter physics systems.