Generation, contraction, and polarisation of Gaussian basis sets for atomic and molecular calculations using the generator coordinate method with polynomial discretisation: atoms from Na through Cl

2021 ◽  
Author(s):  
Amanda Ribeiro Guimaraes ◽  
Rugles César Barbosa ◽  
Ana Cristina Tello Mora ◽  
Aldineia Pereira da Silva ◽  
Júlia Maria Aragon Alves ◽  
...  
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Generator Coordinate Method ◽  
Coordinate Method ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Molecular Calculations

The polynomial Generator Coordinate Hartree-Fock Gaussian basis sets, pGCHF, for the atoms Na, Mg, Al, Si, P, S, and Cl were generated using the generator coordinate method based on polynomial...

COLLECTIVE-DYNAMICS EFFECTS IN FISSION OF 256,258FM ISOTOPES

2008 ◽  
Vol 17 (01) ◽  
pp. 81-88 ◽  
Author(s):  
A. DOBROWOLSKI ◽  
H. GOUTTE ◽  
J.-F. BERGER
Keyword(s):  
Generating Functions ◽  
Time Dependent ◽  
Two Dimensional ◽  
Generator Coordinate Method ◽  
Coordinate Method ◽  
Collective Dynamics ◽  
Hartree Fock ◽  
Mass Distributions ◽  
Generator Coordinate ◽  
Induced Fission

A dynamical approach to the neutron-induced fission of 255,257 Fm isotopes based on the time-dependent generator-coordinate method is applied. As the generating functions the eigensolutions of the constrained Hartree-Fock-Bogoliubov method with the effective D1S Gogny force are used. The here presented collective-dynamics calculations in the two-dimensional collective space described by quadrupole and octupole moments allow to determine the fragment mass distributions of those two Fm isotopes.

Gaussian basis sets for the atoms from K through Xe

2001 ◽  
Vol 79 (2) ◽  
pp. 121-123 ◽  
Author(s):  
R Centoducatte ◽  
E VR de Castro ◽  
F E Jorge
Keyword(s):  
Key Words ◽  
Ground State ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Discretization Technique ◽  
Total Energies

An improved generator coordinate Hartree-Fock (IGCHF) method is used to generate Gaussian basis sets for the atoms from K (Z = 19) through Xe (Z = 54). The Griffin-Hill-Wheeler-HF equations are integrated using the integral discretization technique. The ground state HF total energies obtained by us are compared with those calculated with the original GCHF method and with other approaches reported in the literature. The largest difference between our energy values and the corresponding ones computed with a numerical HF method is equal to 6.003 mhartree for Kr (Z = 36).Key words: improved generator coordinate Hartree-Fock method, Gaussian basis sets, total energies.

FISSION FRAGMENT PROPERTIES AT SCISSION WITH THE GOGNY FORCE

2008 ◽  
Vol 17 (01) ◽  
pp. 72-80 ◽  
Author(s):  
N. DUBRAY ◽  
H. GOUTTE ◽  
J.-F. BERGER ◽  
J.-P. DELAROCHE
Keyword(s):  
Fission Fragment ◽  
Large Deformations ◽  
Deformation Energy ◽  
Time Dependent ◽  
Two Dimensional ◽  
Generator Coordinate Method ◽  
Coordinate Method ◽  
Hartree Fock ◽  
Collective Coordinates ◽  
Generator Coordinate

Two-dimensional Hartree-Fock-Bogoliubov (HFB) calculations have been performed from spherical shapes to large deformations with constraints on axial quadrupole and octupole deformations in 238 U , 256–260 Fm and 226 Th actinides. Scission configurations have then been identified in this subspace of collective coordinates and many nuclear properties of the nascent fragments have been derived, such as deformation, deformation energy or prompt neutron multiplicity. The HFB states have then served as basis states for time-dependent collective calculations based on the Time-Dependent Generator Coordinate Method and the Gaussian Overlap Approximation to derive fission fragment yields.

scholarly journals Quantum Mechanical Study of YTiO3 to the Investigation of Piezoelectricity

2011 ◽  
Vol 2011 ◽  
pp. 1-5
Author(s):  
Raimundo Dirceu de Paula Ferreira ◽  
Marcos Antonio Barros dos Santos ◽  
Maycon da Silva Lobato ◽  
Jardel Pinto Barbosa ◽  
Marcio de Souza Farias ◽  
...  
Keyword(s):  
Total Energy ◽  
Piezoelectric Properties ◽  
Piezoelectric Effect ◽  
Basis Set ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Mechanical Study ◽  
Quantum Mechanical Study

In previous articles we reported through theoretical studies the piezoelectric effect in BaTiO3, SmTiO3, and YFeO3. In this paper, we used the Douglas-Kroll-Hess (DKH) second-order scalar relativistic method to investigate the piezoelectricity in YTiO3. In the calculations we used the [6s4p] and [10s5p4d] Gaussian basis sets for the O (3P) and Ti (5S) atoms, respectively, from the literature in combination with the (30s21p16d)/[15s9p6d] basis set for the Y (3D) atom, obtained by generator coordinate Hartree-Fock (GCHF) method, and they had their quality evaluated using calculations of total energy and orbital energies (HOMO and HOMO-1) of the 2TiO+1 and 1YO+1 fragments. The dipole moment, the total energy, and the total atomic charges in YTiO3 in Cs space group were calculated. When we analyze those properties we verify that it is reasonable to believe that YTiO3 does not present piezoelectric properties.

The generator coordinate method in the unrestricted Hartree-Fock formalism

2011 ◽  
Vol 112 (4) ◽  
pp. 941-947
Author(s):  
W. F. D. Angelotti ◽  
R. L. A. Haiduke ◽  
M. Trsic
Keyword(s):  
Generator Coordinate Method ◽  
Coordinate Method ◽  
Hartree Fock ◽  
Generator Coordinate
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