MONTE-CARLO COMPUTATIONS OF THE QUANTUM KINETIC-ENERGY OF RARE-GAS SOLIDS

被引:40
作者
CUCCOLI, A [1 ]
MACCHI, A [1 ]
TOGNETTI, V [1 ]
VAIA, R [1 ]
机构
[1] CNR,IST ELETTR QUANTIST,I-50127 FLORENCE,ITALY
来源
PHYSICAL REVIEW B | 1993年 / 47卷 / 22期
关键词
D O I
10.1103/PhysRevB.47.14923
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We report results from Monte Carlo computations for the average kinetic energy of rare-gas solids (neon, argon, krypton, and xenon), modeled by a Lennard-Jones all-neighbor interaction. The main motivation lies in the recent availability of direct experimental measurements of the average kinetic energy of solid neon, by means of deep-inelastic neutron scattering (DINS). In our computations we take strong advantage in using the effective potential technique, which has been proven to be very useful for systems where quantum effects axe not too strong: the path-integral Monte Carlo (PIMC) can be replaced by the classical-like effective-potential Monte Carlo (EPMC), in such a way that the needed computer time is strongly reduced. We resorted to PIMC in the case of neon, due to its rather high quantum effects. Our results for the low-temperature kinetic energy of neon are smaller than the measured ones. This discrepancy could be attributed to the simple model of the interaction we have used, as the agreement with previous theoretical calculations suggests. Moreover, we show that the quantum contributions to the kinetic energy, at the same temperatures used in the above-mentioned experiments, are unexpectedly relevant also for argon, krypton, and xenon crystals, so that they should be experimentally detectable as well.
引用
收藏
页码:14923 / 14931
页数:9
相关论文
共 43 条
[11]   QUANTUM THERMODYNAMICS IN CLASSICAL PHASE-SPACE [J].
CUCCOLI, A ;
TOGNETTI, V ;
VERRUCCHI, P ;
VAIA, R .
PHYSICAL REVIEW A, 1992, 45 (12) :8418-8429
[12]   FREQUENCY MOMENTS AND SPECTRAL SHAPE OF QUANTUM CHAINS [J].
CUCCOLI, A ;
TOGNETTI, V ;
MARADUDIN, AA ;
MCGURN, AR ;
VAIA, R .
PHYSICAL REVIEW B, 1992, 46 (14) :8839-8857
[13]   EFFECTIVE POTENTIAL FOR QUANTUM CORRELATION-FUNCTIONS [J].
CUCCOLI, A ;
TOGNETTI, V ;
VAIA, R .
PHYSICAL REVIEW A, 1991, 44 (04) :2734-2737
[14]   EFFECTIVE CLASSICAL PARTITION-FUNCTIONS [J].
FEYNMAN, RP ;
KLEINERT, H .
PHYSICAL REVIEW A, 1986, 34 (06) :5080-5084
[15]   QUANTUM CORRECTIONS TO THE THERMODYNAMICS OF NONLINEAR-SYSTEMS [J].
GIACHETTI, R ;
TOGNETTI, V .
PHYSICAL REVIEW B, 1986, 33 (11) :7647-7658
[16]  
GIACHETTI R, 1990, ORDERING PHENOMENA C, P445
[17]   ON PATH INTEGRAL MONTE-CARLO SIMULATIONS [J].
HERMAN, MF ;
BRUSKIN, EJ ;
BERNE, BJ .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (10) :5150-5155
[18]   DENSITY DEPENDENCE OF THE SINGLE-PARTICLE KINETIC-ENERGY OF SOLID HYDROGEN [J].
HERWIG, KW ;
GAVILANO, JL ;
SCHMIDT, MC ;
SIMMONS, RO .
PHYSICAL REVIEW B, 1990, 41 (01) :96-102
[19]   DENSITY DEPENDENCE OF THE MOMENTUM DISTRIBUTION IN NORMAL LIQUID-HE-4 [J].
HERWIG, KW ;
SOKOL, PE ;
SOSNICK, TR ;
SNOW, WM ;
BLASDELL, RC .
PHYSICAL REVIEW B, 1990, 41 (01) :103-110
[20]   DEVIATIONS FROM THE IMPULSE APPROXIMATION IN LIQUID-HE-4 - MOMENTUM-TRANSFER DEPENDENCE [J].
HERWIG, KW ;
SOKOL, PE ;
SNOW, WM ;
BLASDELL, RC .
PHYSICAL REVIEW B, 1991, 44 (01) :308-316