Shadow mass and the relationship between velocity and momentum in symplectic numerical integration

被引:34
作者
Gans, J [1 ]
Shalloway, D [1 ]
机构
[1] Cornell Univ, Dept Genet & Mol Biol, Biophys Program, Ithaca, NY 14853 USA
关键词
D O I
10.1103/PhysRevE.61.4587
中图分类号
O35 [流体力学]; O53 [等离子体物理学];
学科分类号
070204 ; 080103 ; 080704 ;
摘要
It is often assumed, when interpreting the discrete trajectory computed by a symplectic numerical integrator of Hamilton's equations in Cartesian coordinates, that velocity is equal to the momentum divided by the physical mass. However, the "shadow Hamiltonian" which is almost exactly solved by the symplectic integrator will, in general, induce a nonlinear relationship between velocity and momentum. For the (symplectic) momentum- and midpoint-momentum-Verlet algorithms, the "shadow mass" that relates velocity and momentum is momentum independent only for a quadratic potential and, even in this case, differs from the physical mass. Thus, naively assuming the standard velocity-momentum relationship leads to inconsistencies and unnecessarily inaccurate estimates of velocity-dependent quantities. As examples, we calculate the shadow Hamiltonians for the momentum- and midpoint-momentum-Verlet solutions of the multidimensional harmonic oscillator, and show how their velocity-momentum relationships depend on the time step. Of practical importance is the conclusion that, to gain the full advantage of symplecticity, velocities derived from interpolated positions, rather than-conventional velocity-Verlet velocities, should be used to compute physical properties.
引用
收藏
页码:4587 / 4592
页数:6
相关论文
共 13 条
[1]   ON THE SCOPE OF THE METHOD OF MODIFIED EQUATIONS [J].
GRIFFITHS, DF ;
SANZSERNA, JM .
SIAM JOURNAL ON SCIENTIFIC AND STATISTICAL COMPUTING, 1986, 7 (03) :994-1008
[2]   QUALITATIVE STUDY OF THE SYMPLECTIC STORMER-VERLET INTEGRATOR [J].
HARDY, DJ ;
OKUNBOR, DI .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (22) :8978-8982
[3]   Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of Stormer-leapfrog integrators [J].
Mazur, AK .
JOURNAL OF COMPUTATIONAL PHYSICS, 1997, 136 (02) :354-365
[4]  
REICH S, 1998, THESIS U BERLIN
[5]  
Sanz- Serna J. M., 1994, NUMERICAL HAMILTONIA
[6]   A family of symplectic integrators: Stability, accuracy, and molecular dynamics applications [J].
Skeel, RD ;
Zhang, GH ;
Schlick, T .
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 1997, 18 (01) :203-222
[7]   PEPTIDES IN IONIC-SOLUTIONS - A COMPARISON OF THE EWALD AND SWITCHING FUNCTION TECHNIQUES [J].
SMITH, PE ;
PETTITT, BM .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (11) :8430-8441
[8]   A COMPUTER-SIMULATION METHOD FOR THE CALCULATION OF EQUILIBRIUM-CONSTANTS FOR THE FORMATION OF PHYSICAL CLUSTERS OF MOLECULES - APPLICATION TO SMALL WATER CLUSTERS [J].
SWOPE, WC ;
ANDERSEN, HC ;
BERENS, PH ;
WILSON, KR .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (01) :637-649
[9]   HAMILTONIANS FOR DISCRETE DYNAMICS [J].
TOXVAERD, S .
PHYSICAL REVIEW E, 1994, 50 (03) :2271-2274
[10]   REVERSIBLE MULTIPLE TIME SCALE MOLECULAR-DYNAMICS [J].
TUCKERMAN, M ;
BERNE, BJ ;
MARTYNA, GJ .
JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (03) :1990-2001