An implementation of the Hartree–Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter A is included in the wave function and is shown to rapidly increase the convergence of the energy. The one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals. This methodology is used to produce accurate wave functions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron de...
The method described in the preceding paper for the solution of two-electron atoms, which was used t...
Author Institution: IBM Research Laboratory“The Hartree-Fock functions have been obtained for the is...
A recently developed method (the GF method) which is equivalent to optimizing the orbitals of a Slat...
An implementation of the Hartree–Fock (HF) method using a Laguerre-based wave function is described ...
An implementation of the Hartree-Fock (HF) method using a Laguerre-based wavefunction is described a...
In the introductory section, we compare the total, kinetic, nuclear-electron, Coulomb, exchange, and...
Treballs Finals de Grau de Física, Facultat de Física, Universitat de Barcelona, Curs: 2021, Tutor: ...
Abstract: The energies that evaluated for atomic and molecular systems have a huge important in thea...
In this study, the energy for the ground state of helium and a few helium-like ions (Z = 1-6) is com...
Abstract. Hylleraas ’ paper on the ground state of the helium atom represents the first ab initio ca...
Electron correlation effects play a key role in stabilizing two-electron atoms near the critical nuc...
This paper presents high accuracy correlation energies, intracule densities and Coulomb hole(s) for ...
This paper presents high accuracy correlation energies, intracule densities and Coulomb hole(s) for ...
We show how the method of successive partial orthogonalizations can be used to obtain approximate Ha...
An implementation of the Hartree-Fock Roothaan with six expansion terms of Gaussian Type Orbitals (G...
The method described in the preceding paper for the solution of two-electron atoms, which was used t...
Author Institution: IBM Research Laboratory“The Hartree-Fock functions have been obtained for the is...
A recently developed method (the GF method) which is equivalent to optimizing the orbitals of a Slat...
An implementation of the Hartree–Fock (HF) method using a Laguerre-based wave function is described ...
An implementation of the Hartree-Fock (HF) method using a Laguerre-based wavefunction is described a...
In the introductory section, we compare the total, kinetic, nuclear-electron, Coulomb, exchange, and...
Treballs Finals de Grau de Física, Facultat de Física, Universitat de Barcelona, Curs: 2021, Tutor: ...
Abstract: The energies that evaluated for atomic and molecular systems have a huge important in thea...
In this study, the energy for the ground state of helium and a few helium-like ions (Z = 1-6) is com...
Abstract. Hylleraas ’ paper on the ground state of the helium atom represents the first ab initio ca...
Electron correlation effects play a key role in stabilizing two-electron atoms near the critical nuc...
This paper presents high accuracy correlation energies, intracule densities and Coulomb hole(s) for ...
This paper presents high accuracy correlation energies, intracule densities and Coulomb hole(s) for ...
We show how the method of successive partial orthogonalizations can be used to obtain approximate Ha...
An implementation of the Hartree-Fock Roothaan with six expansion terms of Gaussian Type Orbitals (G...
The method described in the preceding paper for the solution of two-electron atoms, which was used t...
Author Institution: IBM Research Laboratory“The Hartree-Fock functions have been obtained for the is...
A recently developed method (the GF method) which is equivalent to optimizing the orbitals of a Slat...