Calculation of Structural and Dynamical Properties of Complex Materials by Car-Parrinello ab initio Molecular Dynamics Simulations

给定几何形状，电子结构可以计算甚至 在局部密度近似下的非常复杂的材料。 然而，非常复杂材料的几何结构或 无序系统通常是未知的。 这是迈向 实现结构和性能的第一原理预测 非常复杂的材料的动力学性质已经被 可能的Car-Parrinello方法的从头算分子 动态刺激 虽然这种方法在 超级计算机可以模拟许多有趣的问题 更重要的是仍然很大。另一方面， 大规模并行处理器架构的出现 机器的考虑。 初步试验 在连接机上进行的Car-Parrinello模拟表明， 它可以很好地映射到并行架构上。 条件是 代码是完全优化的连接机，它将 可以预测复合物的结构和动力学性质 材料形成第一原理。 示例将包括 表面氧化模拟，分子/团簇相互作用 用扫描隧道显微镜进行表面和从头算研究 和原子力显微镜图像。

Given a geometry, electronic structure may be calculated for even very complex materials within the local density approximation. However, geometrical sturctures of very complex materials or disordered systems are often not known. A major step toward the achievement of first principle predictions of the structural and dynamical properties of very complex materials has been made possible by the Car-Parrinello method of ab intio molecular dynmics stimulation. While this approach when implemented on supercomputers allows the simulation of many interesting problems of even more importance are still to large. On the otherhand, the appearance of the massively parallel processor architecture of the machine is taken into account. Preliminary testing of Car-Parrinello simulation on the Connection Machine indicates that it maps well onto parallel architectures. Provided that the code is fully optimized for the Connection Machine it will be possible to predict strutural and dynamical properties of complex materials form first principles. Examples would include simulation of surface oxidation, molecular/cluster interaction with surfaces and ab initio studies of scanning tunnel microscope and atom force microscope images.