Related papers: Efficient parallel strategy for molecular plasmoni…
The increasing complexity and scale of photonic and electromagnetic devices demand efficient and accurate numerical solvers. In this work, we develop a parallel overlapping domain decomposition method (DDM) based on the finite-difference…
As renewable energy integration, sector coupling, and spatiotemporal detail increase, energy system optimization models grow in size and complexity, often pushing solvers to their performance limits. This systematic review explores…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
We present a new solver for massively parallel simulations of fully three-dimensional multiphase flows. The solver runs on a variety of computer architectures from laptops to supercomputers and on 65536 threads or more (limited only by the…
Optimization problems are central to many important cross-disciplinary applications.In their conventional implementations, the sequential nature of operations imposes strict limitations on the computational efficiency. Here, we discuss how…
The fast dynamics of molecular polaritonics is scrutinized theoretically through the implementation of two-dimensional spectroscopy protocols. We derive conceptually simple and computationally efficient formulas to calculate two-dimensional…
Efficient simulations of quantum evolutions of spin-1/2 systems are relevant for ensemble quantum computation as well as in typical NMR experiments. We propose an efficient method to calculate the dynamics of an observable provided that the…
A classical computer simulating Schrodinger dynamics of a quantum system requires resources which scale exponentially with the size of the system, and is regarded as inefficient for such purposes. However, a quantum computer made up of a…
We experiment with a massively parallel implementation of an algorithm for simulating the dynamics of metastable decay in kinetic Ising models. The parallel scheme is directly applicable to a wide range of stochastic cellular automata where…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
Plasmonic nanostructures significantly improve the performance of photoconductive devices (PCDs) in generating terahertz radiation. However, they are geometrically intricate and result in complicated electromagnetic (EM) field and carrier…
Efficient modeling of dispersive materials via time-domain simulations of the Maxwell equations relies on the technique of auxiliary differential equations. In this approach, a material's frequency-dependent permittivity is represented via…
Simulation of the monodomain equation, crucial for modeling the heart's electrical activity, faces scalability limits when traditional numerical methods only parallelize in space. To optimize the use of large multi-processor computers by…
In this paper we design efficient quadrature rules for finite element discretizations of nonlocal diffusion problems with compactly supported kernel functions. Two of the main challenges in nonlocal modeling and simulations are the…
The Multilevel Monte Carlo (MLMC) method has proven to be an effective variance-reduction statistical method for Uncertainty Quantification (UQ) in Partial Differential Equation (PDE) models, combining model computations at different levels…
We review a scalable two- and three-dimensional computer code for low-temperature plasma simulations in multi-material complex geometries. Our approach is based on embedded boundary (EB) finite volume discretizations of the minimal…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
This paper introduces a new method of partitioning the solution space of a multi-objective optimisation problem for parallel processing, called Efficient Projection Partitioning. This method projects solutions down into a single dimension,…