Variational calculation of many-body wave functions and energies from density functional theory

被引:14
作者
Capelle, K [1 ]
机构
[1] Univ Sao Paulo, Dept Quim & Fis Mol, Inst Quim Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil
关键词
D O I
10.1063/1.1593014
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
A generating coordinate is introduced into the exchange-correlation functional of density functional theory (DFT). The many-body wave function is represented as a superposition of Kohn-Sham (KS) Slater determinants arising from different values of the generating coordinate. This superposition is used to variationally calculate many-body energies and wave functions from solutions of the KS equation of DFT. The method works for ground and excited states, and does not depend on identifying the KS orbitals and energies with physical ones. Numerical application to the Helium isoelectronic series illustrates the method's viability and potential. (C) 2003 American Institute of Physics.
引用
收藏
页码:1285 / 1288
页数:4
相关论文
共 24 条
[1]   Excitation energies in density functional theory:: comparison of several methods for the H2O, N2, CO and C2H4 molecules [J].
Andrejkovics, I ;
Nagy, A .
CHEMICAL PHYSICS LETTERS, 1998, 296 (5-6) :489-493
[2]   VARIATIONAL DISCRETIZATION - A NEW ALGORITHM FOR THE GENERATOR-COORDINATE METHOD [J].
ARICKX, F ;
BROECKHOVE, J ;
DEUMENS, E ;
VANLEUVEN, P .
JOURNAL OF COMPUTATIONAL PHYSICS, 1981, 39 (02) :272-281
[3]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[4]   MATHEMATICAL FOUNDATION FOR DISCRETIZATION TECHNIQUES IN THE GENERATOR-COORDINATE METHOD [J].
BROECKHOVE, J ;
DEUMENS, E .
ZEITSCHRIFT FUR PHYSIK A-HADRONS AND NUCLEI, 1979, 292 (03) :243-247
[5]   ILLUSTRATION OF GENERATOR COORDINATE METHOD IN TERMS OF MODEL PROBLEMS [J].
CHATTOPADHYAY, P ;
DREIZLER, RM ;
TRSIC, M ;
FINK, M .
ZEITSCHRIFT FUR PHYSIK A-HADRONS AND NUCLEI, 1978, 285 (01) :7-16
[6]   UNIVERSAL GAUSSIAN AND SLATER-TYPE BASES FOR ATOMS H TO XE BASED ON THE GENERATOR-COORDINATE HARTREE-FOCK METHOD .1. GROUND AND CERTAIN LOW-LYING EXCITED-STATES OF THE NEUTRAL ATOMS [J].
DASILVA, ABF ;
DACOSTA, HFM ;
TRSIC, M .
MOLECULAR PHYSICS, 1989, 68 (02) :433-445
[7]   RELATIVISTIC UNIVERSAL GAUSSIAN-BASIS SET FOR DIRAC-FOCK-COULOMB AND DIRAC-FOCK-BREIT SCF CALCULATIONS ON HEAVY-ATOMS [J].
DASILVA, ABF ;
MALLI, GL ;
ISHIKAWA, Y .
CHEMICAL PHYSICS LETTERS, 1993, 203 (2-3) :201-204
[8]   GROUND-STATE CORRELATION ENERGIES FOR 2-ELECTRON TO 10-ELECTRON ATOMIC IONS [J].
DAVIDSON, ER ;
HAGSTROM, SA ;
CHAKRAVORTY, SJ ;
UMAR, VM ;
FISCHER, CF .
PHYSICAL REVIEW A, 1991, 44 (11) :7071-7083
[9]  
DEUMENS E, 1984, INT J QUANTUM CHEM, P339
[10]   THEORY OF RESONATING QUANTUM FLUCTUATIONS IN A FERMION SYSTEM - RESONATING HARTREE-FOCK APPROXIMATION [J].
FUKUTOME, H .
PROGRESS OF THEORETICAL PHYSICS, 1988, 80 (03) :417-432