相关论文: Realistic interatomic potential for MD simulations
The energy eigenvalues of a Dirac particle for the hyperbolic-type potential field have been computed approximately. It is obtained a transcendental function of energy, $\mathcal{F}(E)$, by writing in terms of confluent Heun functions. The…
We study the energy levels of H$_2$ molecules in a superstrong magnetic field ($B\go 10^{12}$ G), typically found on the surfaces of neutron stars. The interatomic interaction potentials are calculated by a Hartree-Fock method with…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
We introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is represented as a many-body expansion of…
Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also…
The low-momentum interaction $V_{\text{low-k}}$ derived from realistic models of the nucleon-nucleon interaction is presented in a separable form. This separable force is supported by a contact interaction in order to achieve the saturation…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the…
We calculate the quartet potential energy surface for Li+NH and use it to calculate elastic and spin-relaxation cross sections for collisions in magnetically trappable spin-stretched states. The potential is strongly anisotropic but…
The very-low temperature thermal effective mass m* of paramagnetic and ferromagnetic electrons in a uniform electron fluid in two dimensions is studied. Analytical and numerical evaluations are used to meaningfully define an m*, even in the…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
Rotational excitation of isotopologues of HCN and HNC by thermal electron-impact is studied using the molecular {\bf R}-matrix method combined with the adiabatic-nuclei-rotation (ANR) approximation. Rate coefficients are obtained for…
A phenomenological optical potential is generalized to include the Coulomb and nuclear interactions caused by the dynamical deformation of its surface. In the high-energy approach analytical expressions for elastic and inelastic scattering…
We derive a general expression for the multipole expansion of the electro-magnetic interaction in relativistic heavy-ion collisions, which can be employed in higher-order dynamical calculations of Coulomb excitation. The interaction has…
We present calculations of the energy per particle of pure neutron and symmetric nuclear matter with simplified Argonne nucleon-nucleon potentials for different many-body theories. We compare critically the Brueckner-Hartree-Fock results to…
We develop a set of machine-learning interatomic potentials for elemental V, Nb, Mo, Ta, and W using the Gaussian approximation potential framework. The potentials show good accuracy and transferability for elastic, thermal, liquid, defect,…
Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture…
The first principle lattice QCD methods allow to calculate the thermodynamic observables at finite temperature and imaginary chemical potential. These can be compared to the predictions of various phenomenological models. We argue that…
Thirty elastic scattering angular distributions for seven heavy-ion systems, in wide energy ranges, have been studied with the aim of systematizing the optical potential, real and imaginary parts, in a global way. The framework is: i) an…