Beyond a Hartree-Fock description of crystalline solids: the case of lithium hydride

被引：23
作者：
Casassa, Silvia
Halo, Migen
Maschio, Lorenzo
Roetti, Carla
Pisani, Cesare
机构：
[1] Univ Turin, Dipartimento Chim, IFM, I-10125 Turin, Italy
[2] Univ Turin, Ctr Excellence NIS, I-10125 Turin, Italy
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2007年 / 117卷 / 5-6期
关键词：
crystalline solids; local correlation; MP2; density matrix; lithium hydride;
D O I：
10.1007/s00214-006-0198-x
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：
It is shown that a local MP2 approach can be conveniently adopted as a first step towards the post-Hartree-Fock description of crystalline solids. The relation of a new periodic MP2 code (CRYSCOR) to a classical Hartree-Fock program (CRYSTAL) is outlined. As an illustration, the case of LiH, a prototypical ionic crystal, is treated in some detail by analyzing the effect of the perturbative correction on equilibrium geometry, lattice energy and electron distribution (X-ray structure factors, directional Compton profiles), with reference to experimental data.
引用
收藏
页码：781 / 791
页数：11
相关论文
共 47 条
[1]   SOLUTION OF HARTREE-FOCK EQUATION IN TERMS OF OCALIZED ORBITALS [J].
ADAMS, WH .
JOURNAL OF CHEMICAL PHYSICS, 1961, 34 (01) :89-&
[2]  
ASTHALTER T, 1993, Z NATURFORSCH A, V48, P303
[3]   COMPARISON OF QUASI-HARTREE-FOCK WAVE-FUNCTIONS FOR LITHIUM HYDRIDE [J].
ASTHALTER, T ;
WEYRICH, W ;
HARKER, AH ;
KUNZ, AB ;
ORLANDO, R ;
PISANI, C .
SOLID STATE COMMUNICATIONS, 1992, 83 (09) :725-730
[4]  
Bellaiche L, 1997, INT J QUANTUM CHEM, V61, P647, DOI 10.1002/(SICI)1097-461X(1997)61:4<647::AID-QUA6>3.0.CO
[5]  
2-W
[6]   EQUATION OF STATE OF LITHIUM DEUTERIDE FROM NEUTRON-DIFFRACTION UNDER HIGH-PRESSURE [J].
BESSON, JM ;
WEILL, G ;
HAMEL, G ;
NELMES, RJ ;
LOVEDAY, JS ;
HULL, S .
PHYSICAL REVIEW B, 1992, 45 (06) :2613-2619
[7]   COMPARISON OF THE BOYS AND PIPEK-MEZEY LOCALIZATIONS IN THE LOCAL CORRELATION APPROACH AND AUTOMATIC VIRTUAL BASIS SELECTION [J].
BOUGHTON, JW ;
PULAY, P .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (06) :736-740
[8]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[9]   X-RAY AND NEUTRON DIFFRACTION ANALYSIS OF LITHIUM HYDRIDE [J].
CALDER, RS ;
LOWDE, RD ;
GRIFFITHS, D ;
COCHRAN, W .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1962, 23 (JUN) :621-&
[10]   Symmetry-adapted localized Wannier functions suitable for periodic local correlation methods [J].
Casassa, Silvia ;
Zicovich-Wilson, Claudio M. ;
Pisani, Cesare .
THEORETICAL CHEMISTRY ACCOUNTS, 2006, 116 (4-5) :726-733
12345