Large-scale multiconfiguration Hartree-Fock and configuration-interaction calculations of the transition probability and hyperfine structures in the sodium resonance transition

1996 ◽  
Vol 53 (6) ◽  
pp. 4021-4030 ◽  
Author(s):  
Per Jönsson ◽  
Anders Ynnerman ◽  
Charlotte Froese Fischer ◽  
Michel R. Godefroid ◽  
Jeppe Olsen
Keyword(s):  
Configuration Interaction ◽  
Large Scale ◽  
Transition Probability ◽  
Resonance Transition ◽  
Hartree Fock ◽  
Configuration Interaction Calculations ◽  
Hyperfine Structures

scholarly journals Large-scale ab initio configuration interaction calculations for light nuclei

2012 ◽  
Vol 403 ◽  
pp. 012019 ◽  
Author(s):  
Pieter Maris ◽  
H Metin Aktulga ◽  
Mark A Caprio ◽  
Ümit V Çatalyürek ◽  
Esmond G Ng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Large Scale ◽  
Light Nuclei ◽  
Configuration Interaction Calculations

Multi-reference Hartree-Fock configuration interaction calculations of LiH and Be using a new double-zeta atomic base

2014 ◽  
Vol 20 (8) ◽  
Author(s):  
Antonio Moreira de Cerqueira Sobrinho ◽  
Micael Dias de Andrade ◽  
Marco Antônio Chaer Nascimento ◽  
Luiz Augusto Carvalho Malbouisson
Keyword(s):  
Configuration Interaction ◽  
Hartree Fock ◽  
Double Zeta ◽  
Configuration Interaction Calculations

Transition probability approach for direct calculation of coefficients of Configuration Interaction wave function

2017 ◽  
Author(s):  
Arijit Bag
Keyword(s):  
Wave Function ◽  
Configuration Interaction ◽  
Correlation Energy ◽  
Transition Probability ◽  
Direct Calculation ◽  
Energy Curve ◽  
Equilibrium Bond Length ◽  
Hydrogen Water ◽  
Hartree Fock ◽  
A New Technique

To reduce the computation cost of Configuration Interaction (CI) method, a new technique is used to calculate the coefficients of doubly excited determinants directly from orbital energies, orbital overlap matrix and electron population obtained from Hartree Fock level run. This approach to approximate the coefficients of CI wave function is termed as <b>transition probability approximated CI (TPA-CI).</b> In principle, calculated dynamical electron correlation energy of TPA-CI and Full CI (FCI) are equivalent. It is observed that computed TPA-CI correlation energies of hydrogen, water, ammonia and ozone are very close to FCI values, within 5% error. The potential energy curve of the hydrogen molecule is also studied and it is found that the energy is minimum at its equilibrium bond length.<br><br>

Sign in / Sign up

Export Citation Format

Share Document