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Biomedical applications of plasmonic nanoparticle conjugates need control over their optical properties modulated by surface coating with stabilizing or targeting molecules often attached to or embedded in the secondary functionalization…
The concept of nearsightedeness of electronic matter (NEM) was introduced by W. Kohn in 1996 as the physical principal underlining Yang's electronic structure alghoritm of divide and conquer. It describes the fact that, for fixed chemical…
The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the…
The Point Defect Model (PDM) is known for over 40 years and has brought deeper insight to the understanding of passivity. During the last decades it has seen several changes and refinements, and it has been widely used to analyze growth…
Electronic polarization is evaluated in pentacene crystals and in thin films on a metallic substrate using a self-consistent method for computing charge redistribution in non-overlapping molecules. The optical dielectric constant and its…
We present a deformable Discrete Element Method (DEM) that extends the classical rigid-particle formulation through a reduced-order description of elastic grain-scale deformation. The method hinges on two developments. First, an energetic…
In the classical model of atomic polarizability, atomic charges are displaced by an applied electric field, assuming the electron cloud remains spherically symmetric but with its center shifted from the nucleus, thereby inducing an electric…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Dynamic nuclear polarisation (DNP) refers to a class of techniques used to increase the signal in nuclear magnetic resonance measurements by transferring spin polarisation from ensembles of highly polarised electrons to target nuclear…
We propose a nuclear mechanism which can induce an atomic electric dipole moment (EDM). Parity and time reversal violating (P,T-odd) nuclear forces generate a mixed P,T-odd nuclear polarizability beta_{ik} (defined by an energy shift U =…
In view of immense interest to understand impact of an electron on atoms in the low-energy scattering phenomena observed in laboratories and astrophysical processes, we prescribe here an approach to construct potentials using relativistic…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in applications, including (but not limited to) alloy heat…
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…
This work presents a study on the computational homogenization of electro-magneto-mechanically coupled problems through the Virtual Element Method (VEM). VE-approaches have great potential for the homogenization of the physical properties…
An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…
Porous metallic structures are regularly used in electrochemical energy storage devices as supports, current collectors or active electrode materials. Bulk metal porosification, dealloying, welding or chemical synthesis routes involving…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…
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…