相关论文: Effective potentials for quasicrystals from ab-ini…
It is shown that the use of a density dependent effective Pauli potential together with a nucleon-nucleon interaction potential plays a crucial role to reproduce not only the binding energies but also the matter root mean square radii of…
A simple methodology is suggested for the efficient calculation of certain central potentials having singularities. The generalized pseudospectral method used in this work facilitates {\em nonuniform} and optimal spatial discretization.…
Aluminum oxide nanoparticles are increasingly sought in numerous technological applications. However, as the nanoparticles grow during the synthesis, two phase transitions occur. At the nanoscale, numerical simulation of the stability of…
We have investigated the spectra of light-heavy quarkonia with the use of a quantum-chromodynamic potential model which is similar to that used earlier for the heavy quarkonia. An essential feature of our treatment is the inclusion of the…
Ultracold dipolar atoms and molecules provide a flexible quantum simulation platform for studying strongly interacting many-body systems. Determining microscopic Hamiltonian parameters of the simulator is crucial for it to be useful. We…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
This contribution briefly reviews some recent work demonstrating the partial breakdown of the colloidal fluid <--> atomic fluid analogy. The success of liquid state theory for atomic fluids stems in part from the van der Waals picture,…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
The effective potential is a widely used phenomenological tool to investigate phase transitions occurring in the early Universe at finite temperature. In the standard perturbative treatment the potential becomes complex in some region of…
Quantum-mechanical analysis based on an exact sum rule is used to extract an semiclassical angle-dependent energy function for transition metal ions in biomolecules. The angular dependence is simple but different from existing classical…
Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…
We calculate the quasiparticle effective mass for the electron gas in two and three dimensions in the metallic region. We employ the single particle scattering potential coming from the Sj\"{o}lander-Stott theory and enforce the Friedel sum…
Adaptive quasicontinuum (QC) methods are important methodologies in molecular mechanics for the simulations of materials with defects, intending to achieve the optimal balance of accuracy and efficiency on the fly. In this study, we propose…
Developing accurate, transferable, and computationally-efficient interatomic forcefields is key to facilitate the modeling of silicate glasses. However, the high number of forcefield parameters that need to be optimized render traditional…
We compute the Casimir interaction energy between two perfectly conducting, concentric cylinders, using the mode-by-mode summation technique. Then we compare it with the approximate results obtained using the proximity theorem and a…
According to Landau's Fermi liquid theory, the main properties of the quasiparticle excitations of an electron gas are embodied in the effective mass $m^*$, which determines the energy of a single quasiparticle, and the Landau interaction…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from…
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…
In order to constrain ultra light dark matter models with current and near future weak lensing surveys we need the predictions for the non-linear dark matter power-spectrum. This is commonly extracted from numerical simulations or from…