A new mixing of Hartree–Fock and local density-functional theories

Journal of Chemical Physics - Tập 98 Số 2 - Trang 1372-1377 - 1993
Axel D. Becke1
1Department of Chemistry, Queen's University, Kingston, Ontario, Canada K7L 3N6

Tóm tắt

Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency, and yet greatly improves their predictive power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.

Từ khóa


Tài liệu tham khảo

1990, J. Chem. Phys., 93, 2591, 10.1063/1.458899

1974, J. Chem. Phys., 60, 1275, 10.1063/1.1681192

1974, J. Chem. Phys., 60, 1288, 10.1063/1.1681193

1979, Theor. Chim. Acta, 53, 55, 10.1007/BF00547606

1983, J. Chem. Phys., 79, 1404, 10.1063/1.445899

1990, J. Chem. Phys., 93, 534, 10.1063/1.459553

1988, Int. J. Quantum Chem. Quantum Chem. Symp., 22, 59

1992, Phys. Rev. A, 45, 4407, 10.1103/PhysRevA.45.4407

1989, J. Chem. Phys., 90, 5622, 10.1063/1.456415

1990, J. Chem. Phys., 93, 2537, 10.1063/1.458892

1991, J. Chem. Phys., 94, 7221, 10.1063/1.460205

1964, Phys. Rev. B, 136, 864, 10.1103/PhysRev.136.B864

1965, Phys. Rev. A, 140, 1133, 10.1103/PhysRev.140.A1133

1980, Phys. Rev. Lett., 45, 566, 10.1103/PhysRevLett.45.566

1992, Phys. Rev. B, 45, 13244, 10.1103/PhysRevB.45.13244

1992, J. Chem. Phys., 96, 2155, 10.1063/1.462066

1992, Int. J. Quantum Chem. Quantum Chem. Symp., 26, 319

1987, Phys. Rev. Lett., 59, 2263, 10.1103/PhysRevLett.59.2263

1988, J. Phys. B, 21, 203, 10.1088/0953-4075/21/1/016

1988, J. Chem. Phys., 88, 1053, 10.1063/1.454274

1974, J. Phys. F, 4, 1170, 10.1088/0305-4608/4/8/013

1976, Phys. Rev. B, 13, 4274, 10.1103/PhysRevB.13.4274

1977, Phys. Rev. B, 15, 2884, 10.1103/PhysRevB.15.2884

1984, Phys. Rev. A, 29, 1648, 10.1103/PhysRevA.29.1648

1991, Phys. Rev. A, 43, 4637, 10.1103/PhysRevA.43.4637

1974, At. Data Nucl. Data Tables, 14, 177, 10.1016/S0092-640X(74)80016-1

1988, J. Chem. Phys., 88, 2547, 10.1063/1.454033

1988, J. Chem. Phys., 89, 2993, 10.1063/1.455005

1990, J. Chem. Phys., 92, 3610, 10.1063/1.457869

1989, Int. J. Quantum Chem. Quantum Chem. Symp., 23, 599

1978, Theor. Chim. Acta, 49, 143, 10.1007/PL00020511

1980, Theor. Chim. Acta, 55, 29, 10.1007/BF00551408

1953, Phys. Rev., 30, 317

1976, Phys. Rev. A, 14, 36, 10.1103/PhysRevA.14.36

1992, Phys. Rev. A, 45, 101, 10.1103/PhysRevA.45.101

1988, Phys. Rev. A, 38, 3098, 10.1103/PhysRevA.38.3098

Thông tin
Thông tin xuất bản

Journal of Chemical Physics

Tập 98 Số 2

1372-1377

Thông tin tác giả