Related papers: Efficacious symmetry-adapted atomic displacement m…
A non-perturbative algebraic theory of lattice Boltzmann method is developed based on a symmetry of a product. It involves three steps: (i) Derivation of admissible lattices in one spatial dimension through a matching condition which…
We present a novel method to transport ultra cold atoms in a focused optical lattice over macroscopic distances of many Rayleigh ranges. With this method ultra cold atoms were transported over 5 cm in 250 ms without significant atom loss or…
The steady state motion of cylindrical droplets under the action of external body force is investigated both theoretically and via lattice Boltzmann simulation. As long as the shape-invariance of droplet is maintained, the droplet's…
Many biological processes are supported by special molecules, called motor proteins or molecular motors, that transport cellular cargoes along linear protein filaments and can reversibly associate to their tracks. Stimulated by these…
We present an efficient method to mix well converged ab initio forces with simpler and faster ones in molecular dynamics. While the cheap forces are evaluated every time step, the converged ones correct the trajectory only every n time…
Crystals are the foundation of numerous scientific and industrial applications. While various learning-based approaches have been proposed for crystal generation, existing methods seldom consider the space group constraint which is crucial…
We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a…
The microscopic theory of atomic diffusion kinetics is used for f.c.c. substitutional solid solutions. Within this approach, the short-range order relaxation is due to the atomic migration. Experimental data on the time dependence of…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
Ultracold atoms in optical lattices offer a unique platform for investigating disorder-driven phenomena. While static disordered site potentials have been explored in a number of optical lattice experiments, a more general control over…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples are mineral solid solutions, synthetic non-stoichiometric…
We show that discrete schemes developed for lattice hydrodynamics provide an elegant and physically transparent way of deriving Laplacians with isotropic discretisation error. Isotropy is guaranteed whenever the Laplacian weights follow…
Beam finite elements for non linear plastic analysis of beam-like structures are formulated according to Displacement Based (DB) or Force Based (FB) approaches. DB formulations rely on modelling the displacement field by means of…
Energy storage and release in dielectric materials can be described on the basis of the charge trapping mechanism. Most phenomenological aspects have been recently rationalized in terms of the space charge model~\cite{blaise,blaise1}.…
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…
We study numerical methods for dissipative particle dynamics (DPD), which is a system of stochastic differential equations and a popular stochastic momentum-conserving thermostat for simulating complex hydrodynamic behavior at mesoscales.…
Time-resolved mapping of lattice dynamics in real- and momentum-space is essential to understand better several ubiquitous phenomena such as heat transport, displacive phase transition, thermal conductivity, and many more. In this regard,…
We analyze the coordinate descent method with a new coordinate selection strategy, called volume sampling. This strategy prescribes selecting subsets of variables of certain size proportionally to the determinants of principal submatrices…
{\it Ab initio\} calculations have been successfully used for evaluating lattice dynamical properties of solids within the (quasi-)harmonic approximation (i.e., assuming non-interacting phonons with infinite lifetimes), but it remains…