scholarly journals New developments in the model potential method: ScO molecule

1985 ◽  
Vol 83 (9) ◽  
pp. 4565-4572 ◽  
Author(s):  
Jan Andzelm ◽  
Elżbieta Radzio ◽  
Zoila Barandiarán ◽  
Luis Seijo
Keyword(s):  
Potential Method ◽  
Model Potential ◽  
New Developments

Calculation of Pairwise Effective Potentials in the Disordered Ni-22.5at.%Fe Alloy Using Model Potential Method with Account of Size Effect

2021 ◽  
Vol 323 ◽  
pp. 125-129
Author(s):  
Valentin Silonov ◽  
Lkhamsuren Enkhtor
Keyword(s):  
Size Effect ◽  
Short Range ◽  
Short Range Order ◽  
Potential Method ◽  
Model Potential ◽  
Order Parameters ◽  
Range Order ◽  
Disorder Phase Transition ◽  
Effective Potentials ◽  
Atomic Displacements

Pairwise effective potentials in first seventeen shells of the Ni-22.5at.%Fe alloy are calculated using model potential method with account of the linear size effect. Using obtained values of pairwise effective potentials, the short range order parameters on the first seventeen shells of alloy are calculated by Krivoglaz-Clapp-Moss method. The calculated values ​​of the short-range order parameters were fitted to the experimental values ​​by varying the parameters of static atomic displacements. Reliable value of critical temperature of order-disorder phase transition in Ni-22.5at.%Fe alloy was calculated using obtained meanings of pairwise effective potentials.

scholarly journals The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

2001 ◽  
Vol 114 (14) ◽  
pp. 6000-6006 ◽  
Author(s):  
Kyosuke Motegi ◽  
Takahito Nakajima ◽  
Kimihiko Hirao ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Potential Method ◽  
Model Potential

Study of the possibility of calculating atomic structures by the model-potential method

1978 ◽  
Vol 18 (4) ◽  
pp. 505-513
Author(s):  
V. F. Demekhin ◽  
V. L. Sukhorukov ◽  
Yu. I. Bairachnyi
Keyword(s):  
Potential Method ◽  
Model Potential ◽  
Atomic Structures

1994 Polanyi Award Lecture Concept of active electrons in chemistry

1995 ◽  
Vol 73 (5) ◽  
pp. 619-628 ◽  
Author(s):  
Sigeru Huzinaga
Keyword(s):  
Solid State ◽  
Relativistic Effects ◽  
Potential Method ◽  
Model Potential ◽  
Computational Method ◽  
Computational Accuracy ◽  
The Core ◽  
Way Of Thinking

The notion of division between active and dormant electrons has been well received and widely used in the chemists' way of thinking. The core–valence separation in atoms is the best-known example. This paper describes a theoretical and computational method called the model potential method, which deals only with active electrons in molecular and solid state calculations. The method is capable of reaching computational accuracy of testing the validity of the separation of active and dormant electrons in individual cases. Keywords: separability of electrons, model potential method, valence orbitals, relativistic effects.

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