材料性质的模拟，依据玻恩-奥本海默近似，分电子结构与分子动力学两个层面的内容。在该报告中，我们就我们近年来在这两个层面所做的一些分子模拟工作，向大家做以介绍。在分子动力学层面，我们系统地发展了基于第一性原理电子结构计算的路径积分的分子动力学方法，并利用这个方法研究了核量子效应对金属与水的界面[1]、氢键系统的结构[2]、高压下固态氢的相图的影响等基本物理问题[3-5]。在电子结构层面，我们结合实验
We study theoretically the possible ground states of the undoped and doped Kitaev-Heisenberg model on a triangular lattice.At half-filling, a combination of exact diagonalization and the four-sublatti
Sr2RuO4 is the first prime candidate for topological chiral p-wave superconductivity.However, there are several key unresolved issues hampering the microscopic description of the unconventional superc
We study the two-dimensional half-filled periodic Anderson model using determinant Quantum Monte Carlo (DQMC) method.A finite temperature phase diagram consists of metal,antiferromagnetism and Kondo i
锆及其合金具有中子吸收截面小、抗辐照、耐腐蚀等特点,在核工业和化工业中具有非常重要的应用价值.但除此之外,锆合金在结构材料等其它领域几乎没有任何应用.由于具有抗辐照和良好的耐腐蚀性等特点,锆合金作为结构材料在航天机构活动件和废水、废气、废化学液体等处理方面具有重要的应用潜力和巨大的需求.基于第一性原理方法,本课题对锆及其化合物的力学性质、电子结构、相变以及热力学性质等开展了较为系统的研究工作.
Recent angle resolved photoemission spectroscopy (ARPES) experiments have suggested that BiS2 based superconductors are at very low electron doping.Using random phase approximation (RPA) and functiona
超固态这个新奇的量子态是由一个同时存在非对角长程超流序参量的非平凡的固体序参量来描述的。二维正方超晶格上的硬核玻色子体系是一个存在超固体态的典型系统。在这个工作中，我们采用自旋波方法计算了体系的基态能量，密度，超流密度和玻色凝聚密度等物理量，给出了体系在整个参数空间的基态相图。另外，我们对体系进行了蒙特卡洛数值模拟。我们将数值模拟结果与解析结果进行对比，最后我们发现，自旋波的方法直观，给出了很清晰
Quantum confinement effect may play an important role in the gap modulation of armchair graphene nanoribbons (AGNRS) under strain.Using the phase accumulation model, we have investigated the energy de
The strain effect on the ferroelectric and magnetoelectric coupling in multiferroic tunnel junction (MFTJ) Co/BaTiO3/Co has been investigated systematically by using first-principles calculations with
We investigate theoretically the influence of the Rashba spin-orbit interaction at the helical multiferroic/ferromagnetic-oxide interface on the tunnel magnetotransport across multiferroic heterojunct