An implementation of the Hartree-Fock (HF) method using a Laguerre-based wavefunction 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 wavefunction 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 wavefunctions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron de...
Abstract: The energies that evaluated for atomic and molecular systems have a huge important in thea...
An approach to the evaluation of the two-electron repulsion integrals exactly in sine finite basis r...
Excited states of chemical systems are extremely important in understanding spectra, chemical phenom...
An implementation of the Hartree–Fock (HF) method using a Laguerre-based wave function is described ...
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: ...
This paper presents high accuracy correlation energies, intracule densities and Coulomb hole(s) for ...
<b>Aim:</b> Calculation of dynamical electron<br>correlation energy within Hartree Fock formalism<br...
We show how the method of successive partial orthogonalizations can be used to obtain approximate Ha...
A recently developed method (the GF method) which is equivalent to optimizing the orbitals of a Slat...
The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods ar...
A method is presented for determining inner and outer one-electron radial density functions for two...
The energies of some three- and four-electron atoms including radial correlation have been determine...
An accurate finite element method is developed for atomic calculations based on density functional t...
Abstract. Hylleraas ’ paper on the ground state of the helium atom represents the first ab initio ca...
Abstract: The energies that evaluated for atomic and molecular systems have a huge important in thea...
An approach to the evaluation of the two-electron repulsion integrals exactly in sine finite basis r...
Excited states of chemical systems are extremely important in understanding spectra, chemical phenom...
An implementation of the Hartree–Fock (HF) method using a Laguerre-based wave function is described ...
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: ...
This paper presents high accuracy correlation energies, intracule densities and Coulomb hole(s) for ...
<b>Aim:</b> Calculation of dynamical electron<br>correlation energy within Hartree Fock formalism<br...
We show how the method of successive partial orthogonalizations can be used to obtain approximate Ha...
A recently developed method (the GF method) which is equivalent to optimizing the orbitals of a Slat...
The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods ar...
A method is presented for determining inner and outer one-electron radial density functions for two...
The energies of some three- and four-electron atoms including radial correlation have been determine...
An accurate finite element method is developed for atomic calculations based on density functional t...
Abstract. Hylleraas ’ paper on the ground state of the helium atom represents the first ab initio ca...
Abstract: The energies that evaluated for atomic and molecular systems have a huge important in thea...
An approach to the evaluation of the two-electron repulsion integrals exactly in sine finite basis r...
Excited states of chemical systems are extremely important in understanding spectra, chemical phenom...