Related papers: A Modified Embedded Atom Method (MEAM) Interatomic…
We utilize the combination of two standard trapping techniques, a magnetic trap and an optical trap in a Raman setup, to propose a versatile and tunable trap for cold atoms. The created potential provides several advantages over…
The so-called matrix-element method (MEM) has long been used successfully as a classification tool in particle physics searches. In the presence of invisible final state particles, the traditional MEM typically assigns probabilities to an…
Construction of transferable machine-learning interatomic potentials with a minimal number of parameters is important for their general applicability. Here, we present a machine-learning interatomic potential with the functional form of the…
Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
The emergence of new nanoporous materials, based e.g. on 2D materials, offers new avenues for water filtration and energy. There is accordingly a need to investigate the molecular mechanisms at the root of the advanced performances of these…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
In this article we consider the widely used immersed finite element method (IFEM), in both explicit and implicit form, and its relationship to our more recent one-field fictitious domain method (FDM). We review and extend the formulation of…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
Three-parametric Lenard-Jones and Morse interatomic potentials are the simplest ones, which that can be used to obtain thermophysical properties of the liquid and solid substances. Upon adjusting the model parameters to real substance…
It is possible in principle to probe the many--atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids [\textit{Phys. Rev. E} {\bf…
In this paper, we propose an implicit staggered algorithm for crystal plasticity finite element method (CPFEM) which makes use of dynamic relaxation at the constitutive integration level. An uncoupled version of the constitutive system…
High-entropy alloys (HEAs) exhibit exceptional properties arising from a combination of thermodynamic, kinetic and structural factors and have found applications in numerous fields such as aerospace, energy, chemical industries, hydrogen…
To investigate the effect and ability of FACTS devices using the Fast and Flexible Holomorphic Embedding technique (FFHE), it is necessary to develop an embedded system for these devices. Therefore, this paper presents FFHE based embedded…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
The design, implementation, and performance of a customized carbon atom beam source for the purpose of investigating solid-state reaction routes in interstellar ices in molecular clouds are discussed. The source is integrated into an…
We develop a combined theoretical and experimental method for estimating the amount of heating that occurs in metallic nanoparticles that are being imaged in an electron microscope. We model the thermal transport between the nanoparticle…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…
To directly simulate rare events using atomistic molecular dynamics is a significant challenge in computational biophysics. Well-established enhanced-sampling techniques do exist to obtain the thermodynamic functions for such systems. But…