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

The one-dimensional harmonic oscillator in a box problem is used to introduce the concept of a mixed-mode shell-model scheme. The method combines low-lying ``pure mode'' states of a system to achieve a better description in situations where…

Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…

Model interaction potentials for real materials are generally optimized with respect to only those experimental properties that are easily evaluated as mechanical averages (e.g., elastic constants (at T=0 K), static lattice energies and…

Thermodynamic properties of charge-stabilised colloidal suspensions are commonly modeled by implementing the mean-field Poisson-Boltzmann (PB) theory within a cell model. This approach models a bulk system by a single macroion, together…

Thermal models have proven to be an useful and simple tool used to make theoretical predictions and data analysis in relativistic and ultra-relativistic heavy ion collisions. A new version of these models is presented here, incorporating a…

Large-scale shell-model calculations are carried out in the model space including neutron-hole orbitals $2p_{1/2}$, $1f_{5/2}$, $2p_{3/2}$, $0i_{13/2}$, $1f_{7/2}$ and $0h_{9/2}$ to study the structure and electromagnetic properties of…

Calculation of Raman scattering from molecular dynamics (MD) simulations requires accurate modeling of the evolution of the electronic polarizability of the system along its MD trajectory. For large systems, this necessitates the use of…

The Boson-Fermion model, describing a mixture of hybridized localized Bosons and itinerant Fermions on a lattice, is known to exhibit spectral properties for the Fermions which upon lowering the temperature develop into a three pole…

Consider a model of particles (nucleons) which has a two-body interaction which leads to bound composites with saturation properties. These properties are : all composites have the same density and the ground state energies of composites…

We study boron, carbon, nitrogen and oxygen isotopes with a newly constructed shell-model Hamiltonian developed from monopole-based-universal interaction ($V_{MU}$). The present Hamiltonian can reproduce well the ground-state energies,…

We consider a system of $N$ particles living on the noncommutative plane in the presence of a confining potential and study its thermodynamics properties. Indeed, after calculating the partition function, we determine the corresponding…

The thermodynamics of the O(N) nonlinear sigma model in 1+1 dimensions is studied. We calculate the finite temperature effective potential in leading order in the 1/N expansion and show that at this order the effective potential can be made…

We use Faddeev's decomposition to solve the shell-model problem for three nucleons. The dependence on harmonic-oscillator excitations allowed in the model space, up to $32 \hbar\Omega$ in the present calculations, and on the…

We report neutron inelastic scattering on single crystal 0.68Pb(Mg1/3Nb2/3O3)-0.32PbTiO3 (PMN-0.32PT), a relaxor ferroelectric material that lies within the compositional range of the morphotropic phase boundary (MPB). Data were obtained…

At non-zero temperature and when a system has low-lying excited electronic states, the ground-state Born--Oppenheimer approximation breaks down and the low-lying electronic states are involved in any chemical process. In this work, we use a…

An analytic phenomenological shell model mass formula for light nuclei is constructed., The formula takes into account the non locality of the self consistent single particle potential and the special features of light nuclei, namely: a)…

The prototypical antiferroelectric PbZrO$_3$ has several unsettled questions, such as the nature of the antiferroelectric transition, possible intermediate phase and the microscopic origin of the Pbam ground state. Using first principles,…

In this work we calculate the equation of state of nuclear matter for different proton fractions at zero and finite temperature within the Thomas Fermi approach considering three different parameter sets: the well-known NL3 and TM1 and a…

We investigate the statistical properties of 56-57Fe within a model capable of treating all the nucleons as active in an infinite model space including pairing effects. Working within the canonical ensemble, our model is built on…

We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…