Related papers: B-Spline basis Hartree-Fock method for arbitrary c…
We introduce one-center method in spherical coordinates to carry out Hartree-Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines, and the radial knots and angular knots are adjusted to…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)_infinity and (HCl)_infinity. We employ series of correlation consistent basis sets up to quintuple zeta…
We applied the finite-size scaling method using the B-splines basis set to construct the stability diagram for two-electron atoms with a screened Coulomb potential. The results of this method for two electron atoms are very accurate in…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
We use the Hartree-Fock method to study an interacting one-dimensional electron system on a finite wire, partially depleted at the center by a smooth potential barrier. A uniform one-Tesla Zeeman field is applied throughout the system. We…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
We investigate a gas of superfluid fermionic atoms trapped in two hyperfine states by a spherical harmonic potential. We propose a new regularization method to remove the ultraviolet divergence in the Hartree-Fock-Bogoliubov equations…
We extend our analysis of two electrons on a sphere [Phys. Rev. A {\bf 79}, 062517 (2009); Phys. Rev. Lett. {\bf 103}, 123008 (2009)] to electrons on concentric spheres with different radii. The strengths and weaknesses of several…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
We investigate the behavior of disordered interacting electrons in the insulating regime. Our study is based on the quantum Coulomb glass model which is obtained from the classical Coulomb glass by adding hopping matrix elements between…
Condensed Fermi systems with an odd number of particles can be described by means of polarizing external fields having a time-odd character. We illustrate how this works for Fermi gases and atomic nuclei treated by density functional theory…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
We show that the lowest-energy solution of the Hartree-Fock-Bogoliubov (HFB) equation has the even particle-number parity as long as the time-reversal symmetry is conserved in the HFB Hamiltonian without null eigenvalues. Based on this…
The coordinate space formulation of the Hartree-Fock-Bogoliubov (HFB) method enables self-consistent treatment of mean-field and pairing in weakly bound systems whose properties are affected by the particle continuum space. Of particular…
Ground state Hartree-Fock-Bogoliubov (HFB) theory is applied to imbalanced spin-1/2 one-dimensional Fermi systems that are spatially confined by either a harmonic or a hard-wall trapping potential. It has been hoped that such systems, which…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…