Related papers: Transferable Potential Function for Flexible H$_2$…
The exchange-correlation potential formalism previously introduced and applied to the one-dimensional Hubbard model has been extended to spin systems and applied to the case of the one-dimensional antiferromagnetic spin$-\frac{1}{2}$…
Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar force fields have demonstrated their…
We propose an analytical model based on diffusion-reaction equation approach for electrochemical electron transfer reaction, where the rate is limited by the electron transfer process. The electron transfer from an ion in solution to the…
We present a unified variational treatment of the electric quadrupole (E2) matrix elements, Einstein coefficients, and line strengths for general open-shell diatomic molecules in the general purpose diatomic code \Duo. Transformation…
The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the…
Point polarizable molecules at fixed spatial positions have solvable electrostatic properties in classical approximation, the most familiar being the Clausius-Mossotti (CM) formula. This paper generalizes the model and imagines various…
We provide exact analytical expressions for the magnetic susceptibility function in the high temperature expansion for finite Heisenberg spin systems with an arbitrary coupling matrix, arbitrary single-spin quantum number, and arbitrary…
The density functional theory of nuclear structure provides a many-particle wave function that is useful for static properties, but an extension of the theory is necessary to describe correlation effects or other dynamic properties. Here we…
Shifting the point dipole from the center of a Stockmayer particle is a simple geometric modification that has been explored previously, yet its implications for liquid structure, dielectric response, and phase behavior remain incompletely…
The effect of temperature on the evolution of the isovector dipole and isoscalar quadrupole excitations in $^{68}$Ni and $^{120}$Sn nuclei is studied within the fully self-consistent finite temperature quasiparticle random phase…
The Statistical Multifragmentation Model is modified to incorporate the Helmholtz free energies calculated in the finite temperature Thomas-Fermi approximation using Skyrme effective interactions. In this formulation, the density of the…
The "soft dipole" E1 strength function is calculated for the transition from the $^{6}$He $0^+$ ground state to the $1^-$ continuum $^{4}$He+$n$+$n$. The calculations were performed within the hyperspherical harmonics formalism. The…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
We present an ab-initio study of the isoscalar monopole excitations of 4He using different realistic nuclear interactions, including modern effective field theory potentials. In particular we concentrate on the transition form factor…
Elastic scattering observables (differential cross section and analyzing power) are calculated for the reaction $^6$He(p,p)$^6$He at projectile energies starting at 71 MeV/nucleon. The optical potential needed to describe the reaction is…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
Background: Magnetic quadrupole (M2) excitation represents a fundamental feature in atomic nucleus associated to nuclear magnetism induced by spin and orbital transition operator. So far it has only been investigated within the…
Spectroscopic properties that characterize the shape phase transitions in krypton isotopes with the mass $A\approx80$ region are investigated within the framework of the nuclear density functional theory. Triaxial quadrupole constrained…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…