相关论文: Linear scaling relaxation of the atomic positions …
A brief review is presented of the scaling of complex fluids, polymers and polyelectrolytes in solution and in confined geometry, in thermodynamical, structural and rheology properties using equilibrium and nonequilibrium dissipative…
Numerical calculations of excitonic properties of novel nanostructures, such as nanowire and crystal phase quantum dots, must combine atomistic accuracy with an approachable computational complexity. The key difficulty comes from the fact…
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These…
Numerical simulations based on electronic structure calculations are finding ever growing applications in many areas of physics. A major limiting factor is however the cubic scaling of the algorithms used. Building on previous work [F. R.…
The equation which describes a particle diffusing in a logarithmic potential arises in diverse physical problems such as momentum diffusion of atoms in optical traps, condensation processes, and denaturation of DNA molecules. A detailed…
We study an atomistic model that describes the microscopic formation of material voids inside elastically stressed solids under an additional curvature regularization at the discrete level. Using a discrete-to-continuum analysis, by means…
Fatigue and aging of materials are, in large part, determined by the evolution of the atomic-scale structure in response to strains and perturbations. This coupling between microscopic structure and long time scales remains one of the main…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
Long-range interacting many-body systems exhibit a number of peculiar and intriguing properties. One of those is the scaling of relaxation times with the number $N$ of particles in a system. In this paper I give a survey of results on…
We present a procedure to map the constitutive laws of elasticity (both in the linear and nonlinear regime) onto a discrete atomic lattice and we apply the resulting elastic lattice model to investigate the strain field within an embedded…
Structures involving solid particles of nanometric dimensions play an increasingly important role in material sciences. These structures are often characterized through the vibrational properties of their constituent particles, which can be…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
We consider a noninteracting disordered system designed to model particle diffusion, relaxation in glasses, and impurity bands of semiconductors. Disorder originates in the random spatial distribution of sites. We find strong numerical…
We derive a linearized version of the monotonicity method for shape reconstruction using time harmonic elastic waves. The linearized method provides an efficient version of the method, drastically reducing computation time. Here we show…
Linear complexions are stable defect states, where the stress field associated with a dislocation induces a local phase transformation that remains restricted to nanoscale dimensions. As these complexions are born at the defects which…
Generally displacement fields in the vicinity of voids were determined by the equations of theory of elasticity. Such a description has its disadvantages as it does not take into account the discrete atomic structure of materials and it…
We initiate the development of a theory of the elasticity of nanoscale objects based upon new physical concepts which remain properly defined on the nanoscale. This theory provides a powerful way of understanding nanoscale elasticity in…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
The modeling of the elastic properties of granular or nanoscale systems requires the foundations of the theory of elasticity to be revisited, as one explores scales at which this theory may no longer hold. The only cases for which a…
A continuum theory is employed to numerically study the equilibrium orientation and defect structures of a circular cylindrical particle with flat ends under a homeotropic anchoring condition in a uniform nematic medium. Different aspect…