Related papers: A structural modeling approach to solid solutions …
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
In this paper, we study the possibility of designing non-trivial random CSP models by exploiting the intrinsic connection between structures and typical-case hardness. We show that constraint consistency, a notion that has been developed to…
In recent years, increasingly complex computational models are being built to describe physical systems which has led to increased use of surrogate models to reduce computational cost. In problems related to Structural Health Monitoring…
In this work, we review and analyze both the theoretical and numerical aspects of strongly and weakly coupled thermoelastic systems. By employing spectral analysis techniques and establishing uniform resolvent estimates, we derive uniform…
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics,…
A reliable semi-empirical Hamiltonian for materials simulations must allow electron screening and charge redistribution effects. Using the framework of linear combination of atomic orbitals (LCAO), a self-consistent and…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one to reproduce the essential characteristics (e.g. chemical…
We present a multiscale simulation framework that couples the Finite Element Method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of…
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…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
Rapid proliferation of hyperspectral imaging in scanning probe microscopies creates unique opportunities to systematically capture and categorize higher dimensional datasets, toward new insights into electronic, mechanical and chemical…
Atomistic deformation simulations in the nominally elastic regime are performed for a model binary glass with strain rates as low as $10^{4}$/sec (corresponding to 0.01 shear strain per 1$\mu$sec). A robust elasticity is revealed that…
The computational cost of geochemical solvers is a challenging matter. For reactive transport simulations, where chemical calculations are performed up to billions of times, it is crucial to reduce the total computational time. Existing…