Related papers: Effective potentials for 6-coordinated Boron: stru…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
We discuss electroweak precision constraints on dimension-6 operators in the effective theory beyond the standard model. We identify the combinations of these operators that are constrained by the pole observables (the W and Z masses and…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
We present an effective potential that allows quantum thermal expectation values of a position-dependent observable to be estimated as a classical ensemble average of the corresponding function. We follow the approach of Feynman and Hibbs,…
We study a generalization of the loosely bound Skyrme model which consists of the Skyrme model with a sixth-order derivative term - motivated by its fluid-like properties - and the second-order loosely bound potential - motivated by…
The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate…
The vector analyzing power has been measured for the elastic scattering of neutron-rich 6He from polarized protons at 71 MeV/nucleon making use of a newly constructed solid polarized proton target operated in a low magnetic field and at…
In this paper we calculate the leading divergences of the effective potential for an arbitrary scalar theory on a curved spacetime background. Based on the recurrence relation between the leading poles following from the locality condition,…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
The polaron energy and the effective mass are calculated for an electron confined in a finite quantum well constructed of $GaAs/Al_x Ga_{1-x} As$ layers. To simplify the study we suggest a model in which parameters of a medium are averaged…
The structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron have been studied by first-principles calculations. Both a-boron and a*-boron consist of equivalent icosahedra B12 clusters in…
We derive a general formula for the RG improved effective (Coleman-Weinberg) potential for classically conformal models, applying it to several examples of physical interest, and in particular a model of QCD coupled via quarks to a…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
The self-energy screening correction is evaluated in a model in which the effect of the screening electron is represented as a first-order perturbation of the self energy by an effective potential. The effective potential is the Coulomb…
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
The effective potential is a widely used phenomenological tool to investigate phase transitions occurring in the early Universe at finite temperature. In the standard perturbative treatment the potential becomes complex in some region of…