scholarly journals CORRELATED WAVE FUNCTION THEORY FOR METAL SURFACES (Ⅱ)——PRACTICAL CALCULATION

1982 ◽  
Vol 31 (11) ◽  
pp. 1474
Author(s):  
SUN XIN ◽  
LI TIE-CHENG ◽  
G. W. WU
Keyword(s):  
Wave Function ◽  
Metal Surfaces ◽  
Function Theory ◽  
Practical Calculation

Correlated wave function theory of metal surfaces

Physica B+C ◽  
1981 ◽  
Vol 108 (1-3) ◽  
pp. 871-872
Author(s):  
Chia-Wei Woo ◽  
Xin Sun ◽  
Tiecheng Li
Keyword(s):  
Wave Function ◽  
Metal Surfaces ◽  
Function Theory

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

1990 ◽  
Vol 92 (8) ◽  
pp. 4924-4940 ◽  
Author(s):  
Henrik Koch ◽  
Hans Jo/rgen Aa. Jensen ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker ◽  
Gustavo E. Scuseria ◽  
...  
Keyword(s):  
Wave Function ◽  
Function Theory ◽  
Closed Shell ◽  
Coupled Cluster ◽  
Energy Derivatives ◽  
Cluster Energy

Integral equations and relations for Lamé functions and ellipsoidal wave functions

1968 ◽  
Vol 64 (1) ◽  
pp. 113-126 ◽  
Author(s):  
B. D. Sleeman
Keyword(s):  
Wave Function ◽  
Green’S Function ◽  
Integral Equations ◽  
Green's Function ◽  
Function Theory ◽  
Natural Generalization ◽  
Wave Functions ◽  
Linear Integral ◽  
First Time ◽  
Linear Integral Equations

AbstractNon-linear integral equations and relations, whose nuclei in all cases is the ‘potential’ Green's function, satisfied by Lamé polynomials and Lamé functions of the second kind are discussed. For these functions certain techniques of analysis are described and these find their natural generalization in ellipsoidal wave-function theory. Here similar integral equations are constructed for ellipsoidal wave functions of the first and third kinds, the nucleus in each case now being the ‘free space’ Green's function. The presence of ellipsoidal wave functions of the second kind is noted for the first time. Certain possible generalizations of the techniques and ideas involved in this paper are also discussed.

scholarly journals Separated-pair approximation and separated-pair pair-density functional theory

2016 ◽  
Vol 7 (3) ◽  
pp. 2399-2413 ◽  
Author(s):  
Samuel O. Odoh ◽  
Giovanni Li Manni ◽  
Rebecca K. Carlson ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Function Theory ◽  
Pair Approximation ◽  
Functional Theory ◽  
Complete Active Space ◽  
Pair Density ◽  
Comparable Accuracy ◽  
The Cost

Here we present the separated-pair approximation for wave function theory and show that it performs almost as well as the more demanding complete active space approximation. We show that the combination of an SP wave function with an on-top density functional yields comparable accuracy to CASPT2 at a small fraction of the cost.

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application

1987 ◽  
Vol 87 (9) ◽  
pp. 5361-5373 ◽  
Author(s):  
Andrew C. Scheiner ◽  
Gustavo E. Scuseria ◽  
Julia E. Rice ◽  
Timothy J. Lee ◽  
Henry F. Schaefer
Keyword(s):  
Wave Function ◽  
Function Theory ◽  
Coupled Cluster ◽  
Double Excitation ◽  
Analytic Evaluation
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