ON THE EXACTNESS OF EXTENDED KOOPMANS EIGENVALUES

被引：28

作者：

PICKUP, BT ^{[1
]}

SNIJDERS, JG ^{[1
]}

机构：

[1] FREE UNIV AMSTERDAM,DEPT THEORET CHEM,1081 HV AMSTERDAM,NETHERLANDS

来源：

CHEMICAL PHYSICS LETTERS | 1988年 / 153卷 / 01期

关键词：

D O I：

10.1016/0009-2614(88)80134-9

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：

引用

页码：69 / 75

页数：7

共 10 条

[1]

BENISRAEL A, 1974, GENERALIZED INVERSES

[2] EIGENVALUES OF DENSITY MATRICES [J].

CARLSON, BC ;

KELLER, JM .

PHYSICAL REVIEW, 1961, 121 (03) :659-&

[3] EXTENSION OF KOOPMANS THEOREM .2. ACCURATE IONIZATION ENERGIES FROM CORRELATED WAVEFUNCTIONS FOR CLOSED-SHELL ATOMS [J].

DAY, OW ;

SMITH, DW ;

MORRISON, RC .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (01) :115-119

[4] NATURAL ENERGY ORBITALS AND THE ONE-PARTICLE GREEN-FUNCTION [J].

HOLLEBOOM, LJ ;

SNIJDERS, JG ;

BAERENDS, EJ .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1988, 34 (03) :289-300

[5] ASYMPTOTIC-BEHAVIOR OF ATOMIC AND MOLECULAR WAVE-FUNCTIONS [J].

KATRIEL, J ;

DAVIDSON, ER .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA-PHYSICAL SCIENCES, 1980, 77 (08) :4403-4406

[6]

Koopmans T., 1934, PHYSICA, V1, P104, DOI [DOI 10.1016/S0031-8914(34)90011-2, 10.1016/S0031-8914(34)90011-2]

[7] CALCULATION OF IONIZATION-POTENTIALS FROM DENSITY MATRICES AND NATURAL FUNCTIONS, AND LONG-RANGE BEHAVIOR OF NATURAL ORBITALS AND ELECTRON-DENSITY [J].

MORRELL, MM ;

PARR, RG ;

LEVY, M .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (02) :549-554

[8] DIRECT CALCULATION OF IONIZATION ENERGIES .1. CLOSED SHELLS [J].

PICKUP, BT ;

GOSCINSKI, O .

MOLECULAR PHYSICS, 1973, 26 (04) :1013-1035

[9] EXTENDED KOOPMANS THEOREM AND SUDDEN IONIZATION PROCESSES [J].

PICKUP, BT .

CHEMICAL PHYSICS LETTERS, 1975, 33 (03) :422-426

[10] EXTENSION OF KOOPMANS THEOREM .1. DERIVATION [J].

SMITH, DW ;

DAY, OW .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (01) :113-114

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