The ??HF and ??HF parameters for spin polarized Hartree-Fock-Slater calculations

In this work, the static fluctuation approximation (SFA) is used to investigate the thermodynamic properties of spin-polarized neutron matter. The energy per particle, pressure, entropy per particle, specific heat capacity, and effective magnetic field are studied as functions of density, temperature, and polarization fraction. The Argonne v18 nucleon–nucleon potential is used here. It is found that the energy per particle, pressure, entropy per particle, and effective magnetic field increase as the density or temperature increases. Also, the energy per particle and pressure are linearly dependent on the quadratic spin polarization δ2. The system becomes more ordered as δ increases. Our calculations are found to be in good agreement with previously published results obtained with different many-body techniques, such as the lowest order constrained variational (LOCV) method, the Brueckner–Hartree–Fock (BHF) approach, and the Dirac–Brueckner–Hartree–Fock (DBHF) technique.

Download Full-text

Spin-polarized Hartree-Fock-Slater calculations in atoms and diatomic molecules with the finite element method

Chemical Physics Letters ◽

10.1016/0009-2614(90)87162-k ◽

1990 ◽

Vol 166 (5-6) ◽

pp. 627-629 ◽

Cited By ~ 14

Author(s):

D. Heinemann ◽

A. Rosén ◽

B. Fricke

Keyword(s):

Finite Element Method ◽

Finite Element ◽

Diatomic Molecules ◽

The Finite Element Method ◽

Hartree Fock ◽

Spin Polarized ◽

Element Method

Download Full-text

Spatial Entanglement of Fermions in One-Dimensional Quantum Dots

Entropy ◽

10.3390/e23070868 ◽

2021 ◽

Vol 23 (7) ◽

pp. 868

Author(s):

Ivan P. Christov

Keyword(s):

Quantum Dots ◽

Quantum Monte Carlo ◽

Wave Functions ◽

Quantum Nonlocality ◽

One Dimensional ◽

Hartree Fock ◽

Spin Polarized ◽

Quantum Monte Carlo Method ◽

The Rich ◽

Reduced Density

The time-dependent quantum Monte Carlo method for fermions is introduced and applied in the calculation of the entanglement of electrons in one-dimensional quantum dots with several spin-polarized and spin-compensated electron configurations. The rich statistics of wave functions provided by this method allow one to build reduced density matrices for each electron, and to quantify the spatial entanglement using measures such as quantum entropy by treating the electrons as identical or distinguishable particles. Our results indicate that the spatial entanglement in parallel-spin configurations is rather small, and is determined mostly by the spatial quantum nonlocality introduced by the ground state. By contrast, in the spin-compensated case, the outermost opposite-spin electrons interact like bosons, which prevails their entanglement, while the inner-shell electrons remain largely at their Hartree–Fock geometry. Our findings are in close correspondence with the numerically exact results, wherever such comparison is possible.

Download Full-text

Hartree–Fock energy of a density wave in a spin-polarized two-dimensional electron gas

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/16/13/011 ◽

2004 ◽

Vol 16 (13) ◽

pp. 2311-2316

Author(s):

Juana Moreno ◽

D C Marinescu

Keyword(s):

Electron Gas ◽

Density Wave ◽

Two Dimensional ◽

Dimensional Electron ◽

Two Dimensional Electron Gas ◽

Hartree Fock ◽

Spin Polarized ◽

Dimensional Electron Gas

Download Full-text

Electronic Structure and Compton Profiles of Tungsten

Zeitschrift für Naturforschung A ◽

10.1515/zna-2008-10-1114 ◽

2008 ◽

Vol 63 (10-11) ◽

pp. 703-711 ◽

Cited By ~ 2

Author(s):

Babu Lal Ahuja ◽

Ashish Rathor ◽

Vinit Sharma ◽

Yamini Sharma ◽

Ashvin Ramniklal Jani ◽

...

Keyword(s):

Band Structure ◽

Density Functional ◽

Theoretical Data ◽

Surface Topology ◽

Full Potential ◽

Energy Bands ◽

Functional Theory ◽

Hartree Fock ◽

Spin Polarized ◽

Linearized Augmented Plane Wave

The energy bands, density of states and Compton profiles of tungsten have been computed using band structure methods, namely the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) approach as well as the linear combination of atomic orbitals with Hartree-Fock scheme and density functional theory. The full potential linearized augmented plane wave scheme to calculate these properties and the Fermi surface topology (except the momentum densities) have also been used to analyze the theoretical data on the electron momentum densities. The directional Compton profiles have been measured using a 100 mCi 241Am Compton spectrometer. From the comparison, the measured anisotropies are found to be in good agreement with the SPR-KKR calculations. The band structure calculations are also compared with the available data.

Download Full-text