Exponentially correlated Gaussian functions in variational calculations: Energy expectation values in the ground state helium dimer

The energy expectation values for Li and Li-like ions ( , and ) have been calculated and examined within the ground state and the excited state in position space. The partitioning technique of Hartree-Fock (H-F) has been used for existing wave functions.

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Exponentially correlated Gaussian functions in variational calculations. Momentum space properties of the ground state helium dimer

The Journal of Chemical Physics ◽

10.1063/1.1373428 ◽

2001 ◽

Vol 115 (1) ◽

pp. 158-165 ◽

Cited By ~ 16

Author(s):

Jacek Komasa

Keyword(s):

Ground State ◽

Momentum Space ◽

Gaussian Functions ◽

Variational Calculations

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Distributed Gaussian basis sets: description of the Hartree-Fock ground state energies of N2, CO and BF using s- and p-type Gaussian functions

Molecular Physics ◽

10.1080/00268979500100971 ◽

1995 ◽

Vol 85 (1) ◽

pp. 103-120 ◽

Cited By ~ 13

Author(s):

D. Moncrieff ◽

S. Wilson

Keyword(s):

Ground State ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Gaussian Functions ◽

Hartree Fock ◽

P Type ◽

Ground State Energies

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Para–ortho isomerization of H2+. Non-Born–Oppenheimer direct variational calculations with explicitly correlated all-particle Gaussian functions

Chemical Physics Letters ◽

10.1016/j.cplett.2014.12.060 ◽

2015 ◽

Vol 621 ◽

pp. 134-140

Author(s):

Nikita Kirnosov ◽

Keeper L. Sharkey ◽

Ludwik Adamowicz

Keyword(s):

Gaussian Functions ◽

Variational Calculations ◽

Explicitly Correlated

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Variational calculations of the ground-state properties of a4He monolayer

Journal of Physics C Solid State Physics ◽

10.1088/0022-3719/18/11/020 ◽

1985 ◽

Vol 18 (11) ◽

pp. 2393-2400 ◽

Cited By ~ 3

Author(s):

P Hatzikonstantinou

Keyword(s):

Ground State ◽

Ground State Properties ◽

Variational Calculations

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TWO-ELECTRON SYSTEM IN THE FIELD OF GENERALIZED SCREENED POTENTIAL

Modern Physics Letters B ◽

10.1142/s0217984911026462 ◽

2011 ◽

Vol 25 (19) ◽

pp. 1619-1629 ◽

Cited By ~ 15

Author(s):

ARIJIT GHOSHAL ◽

Y. K. HO

Keyword(s):

Wave Function ◽

Ground State ◽

Electron System ◽

Wave Functions ◽

Expectation Values ◽

Screening Parameter ◽

System Ground State ◽

Highly Correlated ◽

First Time ◽

Ground State Energies

Ground states of a two-electron system in generalized screened potential (GSP) with screening parameter λ: [Formula: see text] where ∊ is a constant, have been investigated. Employing highly correlated and extensive wave functions in Ritz's variational principle, we have been able to determine accurate ground state energies and wave functions of a two-electron system for different values of the screening parameter λ and the constant ∊. Convergence of the ground state energies with the increase of the number of terms in the wave function are shown. We also report various geometrical expectation values associated with the system, ground state energies of the corresponding one-electron system and the ionization potentials of the system. Such a calculation for the ground state of a two-electron system in GSP is carried out for first time in the literature.

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