相关论文: Atomistic Model Potential for PbTiO3 and PMN by Fi…

In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…

Recently, we developed a method to construct polynomial interatomic potentials from ab-initio calculations in order to accurately describe laser excited solids [PRL 124, 085501 (2020)]. However, ab-initio methods, and therefore analytical…

We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…

Molecular dynamics simulations of selected members of the cyano-biphenyl series of dimers (CBnCB) have been set up using atomistic detail interactions among intermolecular pairs of united atoms and allowing fully for the flexibility of the…

The various approximations used in the construction of a first-principles effective Hamiltonian for BaTiO3, and their effects on the calculated transition temperatures, are discussed. An effective Hamiltonian for BaTiO3 is constructed not…

The ab initio no-core shell model (NCSM) is extended to include a realistic three-body interaction in calculations for p-shell nuclei. The NCSM formalism is reviewed and new features needed in calculations with three-body forces are…

Relativistic beams of heavy ions interacting with various nuclear targets allow to study a broad range of problems starting from nuclear equation of state to the traditional nuclear structure. Some questions which were impossible to answer…

A shell-model study of proton-neutron pairing in $2p1f$ shell nuclei using a parametrized hamiltonian that includes deformation and spin-orbit effects as well as isoscalar and isovector pairing is reported. By working in a shell-model…

We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…

We investigated the behavior of lead titanate (PbTiO3) up to 100 GPa, both at room temperature and upon laser heating, using synchrotron X ray diffraction combined with density functional theory (DFT) computations. At the high pressure…

Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…

We provide a successful fit for proton-neutron scattering below pion production threshold up to LAB energies of 350 MeV. We use seven high-quality fits based on potentials with different forms as a measure of the systematic uncertainty. We…

The stability of the disordered glassy phase in the relaxors PbMg1/3Nb2/3O3 and (PbMg1/3Nb2/3O3)0.88(PbTiO3)0.12, called PMN and PMN-PT, was investigated by preparing partially polarized samples and allowing them to age at zero field in the…

In the present work, we study nuclear structure properties of the $^{184-194}$Pb isotopes within the framework of the nuclear shell-model. We have performed shell-model calculations using KHH7B and KHHE interactions. We have reported…

We introduce a shell-model theory that combines traditional spherical states, which yield a diagonal representation of the usual single-particle interaction, with collective configurations that track deformations, and test the validity of…

The structure of the irreducible collective spaces of the group $Sp(12,R)$, which many-particle nuclear states are classified according to the chain $Sp(12,R) \supset U(6) \supset SO(6) \supset SU_{pn}(3) \otimes SO(2) \supset SO(3)$ of the…

We investigate the phenomenon of Bottomonium melting in a thermal quark-gluon plasma using three-dimensional stochastic simulations based on the concept of open-quantum systems. In this non-relativistic framework, introduced in [Phys.Rev.…

The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…

Two ``phase-shift equivalent'' local NN potentials with different parametrizations, Reid93 and NijmII, which were found to give nearly identical results for the triton by Friar et al, are shown to yield remarkably similar results for 6Li…

A one-dimensional harmonic oscillator in a box is used to introduce the oblique-basis concept. The method is extended to the nuclear shell model by combining traditional spherical states, which yield a diagonal representation of the usual…