相关论文: Adaptive coordinate, real-space electronic structu…

Algebraic multigrid (AMG) is one of the most widely used solution techniques for linear systems of equations arising from discretized partial differential equations. The popularity of AMG stems from its potential to solve linear systems in…

The numerical simulation of structural mechanics applications via finite elements usually requires the solution of large-size and ill-conditioned linear systems, especially when accurate results are sought for derived variables interpolated…

Curvature has received increased attention as an important alternative to length based regularization in computer vision. In contrast to length, it preserves elongated structures and fine details. Existing approaches are either inefficient,…

We describe a method for constructing $n$-orthogonal coordinate systems in constant curvature spaces. The construction proposed is a modification of Krichever's method for producing orthogonal curvilinear coordinate systems in the…

Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…

Deep-learning electronic structure calculations show great potential for revolutionizing the landscape of computational materials research. However, current neural-network architectures are not deemed suitable for widespread general-purpose…

Coordinate transformations provide dimensional reduction benefits across power system analysis, electric machine modeling, and power electronic converter control. This paper introduces a novel transformation based on Geometric Algebra that…

Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…

An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a weighted sum of the energies of…

Cubic spline interpolation on Euclidean space is a standard topic in numerical analysis, with countless applications in science and technology. In several emerging fields, for example computer vision and quantum control, there is a growing…

Macaulay dual spaces provide a local description of an affine scheme and give rise to computational machinery that is compatible with the methods of numerical algebraic geometry. We introduce eliminating dual spaces, use them for computing…

As superconducting processors scale, understanding how physical layout shapes qubit interactions is essential for architectural reliability. Existing methods offer limited insight into how electromagnetic design choices translate into…

In this paper we show that chordal structure can be used to devise efficient optimization methods for robust model predictive control problems. The chordal structure is used both for computing search directions efficiently as well as for…

Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency.…

The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our implementation is a GNU-GPL code based on…

While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…

Different possible sources are discussed for enhancement of the calculation time when solving ordinary differential equations systems to forecast space objects' motion. This paper presents an approach for building an integrator of ordinary…

A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code,…

A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…

In this article we introduce a novel coupled algorithm for massively parallel direct numerical simulations of electrophoresis in microfluidic flows. This multiphysics algorithm employs an Eulerian description of fluid and ions, combined…