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We propose an experiential formula for the calculation of the energy eigenvalues of a particle moving in a one-dimension finite-deep square well potential after some physical considerations. This formula shows a simple relation between the…
The electric dipole polarizability quantifies the low-energy behaviour of the dipole strength and is related to critical observables such as the radii of the proton and neutron distributions. Its computation is challenging because most of…
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…
The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to…
The $\Delta$SCF DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method that captures excited-state energies via a Taylor expansion…
A method for calculating the eigenvalue of a many-body system without solving the eigenfunction is suggested. In many cases, we only need the knowledge of eigenvalues rather than eigenfunctions, so we need a method solving only the…
Key properties of physical systems can be described by the eigenvalues of matrices that represent the system. Computational algorithms that determine the eigenvalues of these matrices exist, but they generally suffer from a loss of…
We compute the energy per particle of infinite symmetric nuclear matter from chiral N3LO (next-to-next-to-next-to-leading order) two-body potentials plus N2LO three-body forces. The low-energy constants of the chiral three-nucleon force…
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…
In the earlier unitary-model-operator approach (UMOA), one-body correlations have been taken into account approximately by the diagonalization of unitary-transformed Hamiltonians in the $0p0h$ and $1p1h$ space. With this prescription, the…
By using results of highly accurate computations of the total energies of a large number of few-electron atoms we construct a few interpolation formulas which can be used to approximate the total energies of bound atomic states. In our…
A variational theory is developed to study electrolyte solutions, composed of interacting point-like ions in a solvent, in the presence of dielectric discontinuities and charges at the boundaries. Three important and non-linear…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
With the eigenfunctional theory, we study a general interacting electron system, and give a rigorous expression of its ground state energy which is composed of two parts, one part is contributed by the non-interacting electrons, and another…
Measurements of energy separations in highly charged ions can in many cases nowadays be performed with very high accuracy, an accuracy that sometimes cannot be matched by the corresponding theoretical calcula- tions. Furthermore, it has…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
The Variational Method is applied within the context of Supersymmetric Quantum Mechanics to provide information about the energy and eigenfunction of the lowest levels of a Hamiltonian. The approach is illustrated by the case of the Morse…
We calculate correlation energies associated with the quadrupolar shape degrees of freedom with a view to improving the self-consistent mean-field theory of nuclear binding energies. The Generator Coordinate Method is employed using…
We compare and contrast three different perturbative expansions for the quartic anharmonic oscillator wavefunction and apply a modified Borel summation technique to determine the energy eigenvalues. In the first two expansions this provides…
We propose a new theoretical method for the calculation of the interaction energy between macromolecular systems at large distances. The method provides a linear scaling of the computing time with the system size and is considered as an…