Related papers: Linear scaling electronic structure calculations a…
The linear matter power spectrum is an essential ingredient in all theoretical models for interpreting large-scale-structure observables. Although Boltzmann codes such as CLASS or CAMB are very efficient at computing the linear spectrum,…
Mass scaling is widely used in finite element models of structural dynamics for increasing the critical time step of explicit time integration methods. While the field has been flourishing over the years, it still lacks a strong theoretical…
We study the discretized worldsheet of Type IIB strings in the Gubser-Klebanov-Polyakov background in a new setup, which eliminates a complex phase previously detected in the fermionic determinant. A sign ambiguity remains, which a study of…
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…
The concepts of probability, statistics and stochastic theory are being successfully used in structural engineering. Markov Chain modelling is a simple stochastic process model that has found its application in both describing stochastic…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We show that Bloch oscillations of ultracold fermionic atoms in the periodic potential of an optical lattice can be used for a sensitive measurement of forces at the micrometer length scale, e.g. in the vicinity of dielectric surface. In…
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…
We describe a numerical method to compute Casimir forces in arbitrary geometries, for arbitrary dielectric and metallic materials, with arbitrary accuracy (given sufficient computational resources). Our approach, based on well-established…
Large-scale quantum devices provide insights beyond the reach of classical simulations. However, for a reliable and verifiable quantum simulation, the building blocks of the quantum device require exquisite benchmarking. This benchmarking…
Analogous to a model that predicts the linear scaling of the binding energy of a nucleus from the number of nucleons, a simple model was developed to account for the observed linear variation of the quantum-chemically computed total…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a recent alternative proposal for achieving linear-scaling QMC,…
The ability to quantify stochastic fluctuations present in biochemical and other systems is becoming increasing important. Analytical descriptions of these fluctuations are attractive, as stochastic simulations are computationally…
We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a…
The simulation of real-time dynamics in lattice gauge theories is particularly hard for classical computing due to the exponential scaling of the required resources. On the other hand, quantum algorithms can potentially perform the same…
This work addresses a central challenge in the numerical analysis of the cutoff spatially homogeneous Boltzmann equation: the development of rigorously justified, accurate numerical schemes. We present (i) a novel Fourier spectral method…
The total elastic stiffness of two contacting bodies with a microscopically rough interface has an interfacial contribution K that is entirely attributable to surface roughness. A quantitative understanding of K is important because it can…
This work outlines a Lattice Boltzmann Method (LBM) for geometrically and constitutively nonlinear solid mechanics to simulate large deformations under dynamic loading conditions. The method utilizes the moment chain approach, where the…
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…