TOWARD A NEW TIME-DEPENDENT PATH INTEGRAL FORMALISM BASED ON RESTRICTED QUANTUM PROPAGATORS FOR PHYSICALLY REALIZABLE SYSTEMS

被引:38
作者
KOURI, DJ
HOFFMAN, DK
机构
[1] UNIV HOUSTON,DEPT PHYS,HOUSTON,TX 77204
[2] IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011
[3] IOWA STATE UNIV SCI & TECHNOL,AMES LAB,AMES,IA 50011
关键词
D O I
10.1021/j100203a014
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Various mathematical properties of the exact free and full short-real-time propagators in the coordinate representation are discussed. The viewpoint is emphasized that these properties, which prevent the use of the exact path integral formalism as a basis for straightforward computations and result in bizarre behavior wholly at odds with our (macroscopically conditioned) intuition, are never relevant, in connection with any experimentally realizable system. These computationally disasterous mathematical properties of the kinetic energy part of the propagator may be removed by means of restricting the wave packets which will be propagated to L2 functions which can be fitted, sufficiently accurately, by a polynomial of a specific degree within the envelope of the fitting function. This is an example of "prefiltering" oscillations whose frequency increases without bound (i.e., as the distance \x'- x\ travelled in short time tau). The decay in the kinetic energy, which characterizes any physically realizable system, has been achieved using our continuum distributed approximating functions, which limit the class of wave packets which can be propagated. We also discuss the role of the potential energy. Again, difficulties arise which could be addressed by potential energy cutoff procedures. However, the more desireable possibility of developing a smoothly prefiltered full propagator is pointed out.
引用
收藏
页码:9631 / 9636
页数:6
相关论文
共 34 条
[1]  
BAYM G, 1978, LECTURES QUANTUM MEC
[2]   TIME-DEPENDENT DYNAMICS OF ELECTRONS AND NUCLEI [J].
DEUMENS, E ;
DIZ, A ;
TAYLOR, H ;
OHRN, Y .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6820-6833
[3]  
DEVRIES P, 1988, NATO ASI SER B-PHYS, V171, P113
[4]   TOWARD A MONTE-CARLO THEORY OF QUANTUM DYNAMICS [J].
DOLL, JD ;
COALSON, RD ;
FREEMAN, DL .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (03) :1641-1647
[5]   RANDOMLY EXACT METHODS [J].
DOLL, JD ;
FREEMAN, DL .
SCIENCE, 1986, 234 (4782) :1356-1360
[6]  
FEIT MD, 1982, J CHEM PHYS, V78, P301
[7]  
Feynman R., 1965, QUANTUM MECH PATH IN
[8]   SPACE-TIME APPROACH TO NON-RELATIVISTIC QUANTUM MECHANICS [J].
FEYNMAN, RP .
REVIEWS OF MODERN PHYSICS, 1948, 20 (02) :367-387
[9]  
FILINOV VS, 1986, NUCL PHYS B, V271, P717, DOI 10.1016/S0550-3213(86)80034-7
[10]   PROPERTIES OF THE OPTIMUM DISTRIBUTED APPROXIMATING FUNCTION CLASS PROPAGATOR FOR DISCRETIZED AND CONTINUOUS WAVE PACKET PROPAGATIONS [J].
HOFFMAN, DK ;
ARNOLD, M ;
KOURI, DJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (16) :6539-6545