计算物理讲义第八讲(第二讲).pptVIP

Predictor-corrector algorithm Some hints Example: The motion of Halley’s comet, which has a period of about 76 years The potential between the comet and the Sun The dynamics of the comet is governed by with the reduced mass For the case of Halley’s comet. We can take the farthest point (aphelion) as the starting point Describe the motion of the comet in the xy plane and choose Have The acceleration components The result for the distance between Halley’s comet and the Sun calculated using the above program Structure of atomic clusters One of the simplest applications of the Verlet algorithm is in the study of an isolated collection of particles For an isolated system, there is a signi?cant difference between a small system and a large system. For a small system: the ergodic assumption of statistical mechanics fails and the system may never reach the so-called equilibrium state. For a very large system: standard statistical mechanics applies, even if it is isolated from the environment; the interactions among the particles cause the exchange of energies and drive the system to equilibrium. Very small clusters with just a few particles usually behave like. What is unclear is the behavior of a cluster of an intermediate size, say, about 100 atoms In this section, we demonstrate the application of the velocity version of the Verlet algorithm in determining the structure and dynamics of clusters of an intermediate size. assume that the systemconsists of N atoms that interact with each other through the Lennard–Jones potential The force exerted on the i th particle is ε is usually used as the unit of energy, as the unit of temperature, σ as the unit of length, Newton’s equation for each particle then becomes dimensionless After discretization with the Verlet algorithm, have The update of the velocity is usually done in two steps in practice This is equivalent to the one-step update butmore economical, because it does not require storage of the accelera