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

Static polarizabilities and dipole moment derivatives for the closed shell coupled cluster singles and doubles wave function

1994 ◽  
Vol 101 (6) ◽  
pp. 4956-4963 ◽  
Author(s):  
Rika Kobayashi ◽  
Henrik Koch ◽  
Poul Jo/rgensen
Keyword(s):  
Wave Function ◽  
Dipole Moment ◽  
Closed Shell ◽  
Coupled Cluster

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

scholarly journals Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics

2021 ◽  
Author(s):  
Guillermo Albareda ◽  
Kevin Lively ◽  
Shunsuke A. Sato ◽  
Aaron Kelly ◽  
Angel Rubio
Keyword(s):  
Molecular Structure ◽  
Wave Function ◽  
Function Theory ◽  
Nonadiabatic Dynamics

scholarly journals DISTRIBUTION OF MAXIMA OF THE ANTISYMMETRIZED WAVE FUNCTION FOR THE NUCLEONS OF A CLOSED-SHELL AND FOR THE NUCLEONS OF ALL CLOSED-SHELLS IN A NUCLEUS.

2020 ◽  
Vol 15 ◽  
pp. 57
Author(s):  
G. S. Anagnostatos
Keyword(s):  
Wave Function ◽  
Mathematical Problem ◽  
Closed Shell ◽  
Wave Functions ◽  
Pictorial Representation ◽  
One Dimensional ◽  
Regular Polyhedra ◽  
Closed Shell Nuclei ◽  
Simple Systems ◽  
Closed Shells

The significant features of exchange symmetry are displayed by simple systems such as two identical, spinless fermions in a one-dimensional well with infinite walls. The conclusion is that the maxima of probability of the antisymmetrized wave function of these two fermions lie at the same positions as if a repulsive force (of unknown nature) was applied between these two fermions. This conclusion is combined with the solution of a mathematical problem dealing with the equilibrium of identical repulsive particles (of one or two kinds) on one or more spheres like neutrons and protons on nuclear shells. Such particles are at equilibrium only for specific numbers of particles and, in addition, if these particles lie on the vertices of regular polyhedra or their derivative polyhedra. Finally, this result leads to a pictorial representation of the structure of all closed shell nuclei. This representation could be used as a laboratory for determining nuclear properties and corresponding wave functions.

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

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.

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