相关论文: A modified W-W interatomic potential based on ab i…
We investigate the thermal entanglement of interacting two qubits. We maximize it by tuning a local Hamiltonian under a given interaction Hamiltonian. We prove that the optimizing local Hamiltonian takes a simple form which dose not depend…
High-accuracy Multi-Configuration Dirac-Hartree-Fock calculations of ionization energies with Configuration Interaction have been carried out for tungsten ions (W$^{2+}$ to W$^{71+}$) by means of the GRASP code. A comparison with other…
The effective potential of the order parameter for confinement is calculated for SU(N) Yang--Mills theory in the Hamiltonian approach. Compactifying one spatial dimension and using a background gauge fixing, this potential is obtained…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
Tungsten is a leading candidate material for plasma-facing components in future fusion reactors. Extensive studies have been performed to better understand its behavior under irradiation. Recent experiments of Rutherford backscattering…
Investigations of dynamic and thermodynamic properties for a molecular crystal tris-hexafluoroacetylacetonate-iron $Fe(O_2C_5HF_6)_3$ are presented. Heat capacity $C_p(T)$ has been measured by adiabatic calorimetry method in the temperature…
Considering the prospects of using the W-Na target assemblies in ADS facilities, the experiments were made to study the nuclear-physics characteristics of W and Na, and the composite structures thereof in their interactions with 0.8-GeV and…
The impact of irradiation on the thermal and electronic properties of materials is a persistent puzzle, particularly defect formation at the atomic and nanoscales. This work examines the nanoscale effects of low-energy irradiation on…
The ab initio quasirelativistic Hartree-Fock method developed specifically for the calculation of spectral parameters of heavy atoms and highly charged ions was applied to determine atomic data for tungsten ions. The correlation effects…
Tungsten-copper (W-Cu) compounds are widely utilized in various industrial fields due to their exceptional mechanical properties. In this study, we have developed a neural-network-based deep potential (DP) model that covers a wide range of…
Knowledge of mechanical and physical property evolution due to irradiation damage is essential for the development of future fission and fusion reactors. Ion-irradiation provides an excellent proxy for studying irradiation damage, allowing…
We consider the Casimir-Polder potential of particles placed inside a metallic cylindrical cavity at finite temperatures, taking account of thermal non-equilibrium effects. In particular, we study how the resonant (thermal non-equilibrium)…
The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…
In a dense plasma environment, the energy levels of an ion shift relative to the isolated ion values. This shift is reflected in the optical spectrum of the plasma and can be measured in, for example, emission experiments. In this work, we…
{\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and…
The structural property of liquid cesium is investigated in the temperature range 900 K to 1900 K by application of semiempirical effective Lennard-Jones (8.5-4) pair potential function and employing Gillan s algorithm to solve…
Using a recently developed approach to represent ab initio based force fields by a neural network potential, we perform molecular dynamics simulations of lead telluride (PbTe) and cadmium telluride (CdTe) crystals. In particular, we study…
Solid-phase epitaxial crystallization of amorphous Si layers on a crystalline Si substrate during B-ion irradiation is investigated over the temperature range 293 - 573 K. Regrowth occurs at all measured temperatures, with activation energy…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
The evaluation of effective potentials is critical for a range of phenomenological applications, including inflation, vacuum stability, and phase transitions. A drawback arises from the gauge-dependence of the effective potential.…