Related papers: Compound-tunable embedding potential method and it…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
Generalized or extended finite element methods (GFEM/XFEM) are in general badly conditioned and have numerous additional degrees of freedom (DOF) compared with the FEM because of introduction of enriched functions. In this paper, we develop…
Conventional electronics is founded on a paradigm where shaping perfect electrical elements is done at the fabrication plant, so as to make devices and systems identical, "eternally immutable". In nature, morphogenic evolutions are observed…
Two magnetic atoms, one attached to the tip of a Scanning Tunneling Microscope (STM) and one adsorbed on a metal surface, each constituting a Kondo system, have been proposed as one of the simplest conceivable systems potentially exhibiting…
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by…
High performance nanocomposites require well dispersion and high alignment of the nanometer-sized components, at a high mass or volume fraction as well. However, the road towards such composite structure is severely hindered due to the easy…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
A recent study [PRB 100, 075427 (2019)], finally, demonstrated plasmon-analog of refractive index enhancement in metal nanostructures, which has already been studied in atomic clouds for several decades. Here, we simply utilize this…
A fabrication method for positioning and embedding a single-walled carbon nanotube (SWNT) across the diameter of a solid state nanopore is presented. Chemical vapor deposition (CVD) is used to grow SWNTs over arrays of focused ion beam…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for…
Exercising direct control over the unusual electronic structures arising from quantum confinement effects in graphene nanoribbons (GNRs) - atomically defined quasi one-dimensional (1D) strips of graphene - is intimately linked to geometric…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
We formulate a new atomistic/continuum (a/c) coupling scheme that employs the boundary element method (BEM) to obtain an improved far-field boundary condition. We establish sharp error bounds in a 2D model problem for a point defect…
We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy $s$, $p$, $d$, and $f$-block elements significant in materials science and chemistry (Rb, Sr, Cs, Ba, In, Sb, Pb, Ru, Cd, La, Ce, and Eu).…
Coherent population trapping (CPT) provides a highly sensitive means for probing the energy level structure of an atomic system. For a nitrogen vacancy center in diamond, the CPT offers an alternative to the standard optically-detected…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
We present an extensive study of structure, composition, electronic and magnetic properties of Ce--Pt surface intermetallic phases on Pt(111) as a function of their thickness. The sequence of structural phases appearing in low energy…
Central quantities in spectroscopy and magnetism of transition ions in crystals are crystal field parameters (CFPs). Nature self-imposed limits on orthorhombic and lower symmetry CFPs, and existence of intrinsically incomparable CFP sets…