相关论文: Realistic interatomic potential for MD simulations

Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…

The $^6$He+$^{12}$C elastic scattering data at beam energies of 3, 38.3 and 41.6 MeV/nucleon are studied utilizing the microscopic optical potentials obtained by a double-folding procedure and also by using those inherent in the high-energy…

We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…

This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of…

Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT)…

Interatomic potentials are essential for molecular dynamics simulations of magnetic materials, yet incorporating magnetic features into potentials for complex antiferromagnets remains challenging. Nickel oxide (NiO), a prototypical cubic…

A new method for the determination of the real part of the elastic scattering amplitude is examined for high energy proton-proton at small momentum transfer. This method allows us to decrease the number of model assumptions, to obtain the…

Nucleon-nucleon (NN) potential is studied by lattice QCD simulations in the quenched approximation, using the plaquette gauge action and the Wilson quark action on a 32^4 (\simeq (4.4 fm)^4) lattice. A NN potential V_{NN}(r) is defined from…

We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…

Many-body techniques for the calculation of quasielastic nuclear matter response functions in the fully antisymmetrized random phase approximation on a Hartree-Fock basis are discussed in detail. The methods presented here allow for an…

We study the KN interactions in the I(J^{\pi})=0(1/2^-) and 1(1/2^-) channels and associated exotic state \Theta^+ from 2+1 flavor full lattice QCD simulation for relatively heavy quark mass corresponding to m_{\pi}=871 MeV. The s-wave KN…

A global nucleon-nucleus optical potential for elastic scattering has been produced which replicates experimental data to high accuracy and compares well with other recently formulated potentials. The calculation that has been developed…

Ammonia is one of the most widely observed molecules in space, and many observations are able to resolve the hyperfine structure due to the electric quadrupole moment of the nitrogen nucleus. The observed spectra often display anomalies in…

We consider an effective mass model for an electron-hole pair in a simplified confinement potential, which is applicable to both a nanoscopic self-assembled semiconducting InAs ring and a quantum dot. The linear optical susceptibility,…

Peculiarities of interparticle interactions between methanol molecules in the methanol vapor are investigated. The bare potential is considered as a sum of repulsive, dispersive and electrostatic forces. It is supposed that H-bond is of…

A relativistic microscopic optical model potential for nucleon-nucleus scattering is developed based on the \emph{ab initio} relativistic Brueckner-Hartree-Fock (RBHF) theory with the improved local density approximation, which is…

A model in which a projectile like fragment can be simply regarded as a remnant after removal of some part of the projectile leads to an excited fragment. This excitation energy can be calculated with a Hamiltonian that gives correct…

We demonstrate that energy levels of excited states in a hydrogenic system consisting of an arbitrary nucleus and an antiproton can be calculated within the framework of nonrelativistic quantum electrodynamics, even for a large nuclear…

The hybrid form is a combination of the Rydberg potential and the London inverse-sixth-power energy. It is accurate at all relevant distance scales and simple enough for use in all-atom simulations of biomolecules. One may compute the…

We propose using the potential radius as a probe of the structure of hadrons, particularly to classify exotic hadrons as hadronic or quark composite states.In this study, we focus on the radius of the effective potential felt by each…