成核研究的困难： 1.成核热力学 In an open system,a critical nucleus corresponds to a saddle point in functional space,which makes the numerical solution unstable. ------Constrained lattice density functional (LDFT)theory! 2.成核动力学 Molecular dynamics(MD)is computationally inefficient because nucleation is an activated process and occurs relatively seldom. ------Microsecond molecular dynamics and kinetic LDFT! 201 ×。=0 X0=2 10 01 0 0 15 20成核研究的困难: 1. 成核热力学 In an open system, a critical nucleus corresponds to a saddle point in functional space, which makes the numerical solution unstable. ------Constrained lattice density functional (LDFT) theory! 2. 成核动力学 Molecular dynamics (MD) is computationally inefficient because nucleation is an activated process and occurs relatively seldom. ------Microsecond molecular dynamics and kinetic LDFT!