Quantum computational chemistry is a potential application of quantum computers that expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. can be compared conventional devices. This review comprehensively investigates applications and overview chemistry, including Hartree-Fock method for information scientists. algorithms, phase estimat...

Using single- and multireference approaches we have examined many of the low-lying electronic states of oxo-Mn(salen), several of which have not been explored previously. Large complete-active-space self-consistent-field (CASSCF) computations have been performed in pursuit of an accurate ordering for the lowest several electronic states. Basis set and relativistic effects have also been conside...

A definitive negative answer to the question posed in the title of this paper is given within the framework of the Hartree-Fock theory, showing in the process that earlier work on the subject which incorrectly concluded that such a charge transfer instability exists at low electron density and small layer separation is a feature of the restricted Hartree-Fock approximation. It is also argued, b...

We develop a systematic way to determine an effective nuclear charge ZD R such that the Hartree– Fock results will be significantly closer to the exact energies by utilizing the analytically known large-D limit energies. This method yields an expansion for the effective nuclear charge in powers of (1/D), which we have evaluated to the first order. This first order approximation to the desired e...

We present a semiclassical approach, the partial fi resummation method, to calculate nuclear ground state properties in a selfconsistent way starting from an effective nucleon-nucleon interaction. This method is shown to be easily generalized tu describe excited nuclear systems. Selfconsistent semiclassical densities can be further used as an optimal starting point for the calculation of nuclea...

The relation between the correlation energy and the entanglement is analytically constructed for the Moshinsky’s model of two coupled harmonic oscillators. It turns out that the two quantities are far to be proportional, even at very small couplings. A comparison is made also with the 2-point Ising model.

The interaction of DPPA which is an important component in cellular membrane with molecules of water asmedia, cause some changes in geometry of DPPA .In this study we focused our attention on comparing thismolecule with related hydrated complexes employing different basis sets at hartree-fock levels of theory. Thetheoretical NMR shielding tensor of some imported atoms were also reported.

According to standard textbooks, the nuclear symmetry energy originates from the kinetic energy and the interaction itself. We argue that this view requires certain modifications. We ascribe the physical origin of the kinetic term to the discreteness of fermionic levels of, in principle arbitrary binary fermionic systems, and relate its mean value directly to the average level density. Physical...

Basic properties of the nuclear tensor mean fields are reviewed, and their role in changing the shell structure and masses of nuclei is analyzed within the spherical Hartree-Fock-Bogolyubov approach.