相关论文: Importance truncation in non-perturbative many-bod…

Anderson Acceleration (AA) is a popular algorithm designed to enhance the convergence of fixed-point iterations. In this paper, we introduce a variant of AA based on a Truncated Gram-Schmidt process (AATGS) which has a few advantages over…

Scalability of Graph Neural Networks (GNNs) remains a significant challenge. To tackle this, methods like coarsening, condensation, and computation trees are used to train on a smaller graph, resulting in faster computation. Nonetheless,…

Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…

Powerful interior-point methods (IPM) based commercial solvers, such as Gurobi and Mosek, have been hugely successful in solving large-scale linear programming (LP) problems. The high efficiency of these solvers depends critically on the…

The necessary decarbonization efforts in energy sectors entail the integration of flexibility assets, as well as increased levels of uncertainty for the planning and operation of power systems. To cope with this in a cost-effective manner,…

In this work, we explore the application of multilinear algebra in reducing the order of multidimentional linear time-invariant (MLTI) systems. We use tensor Krylov subspace methods as key tools, which involve approximating the system…

While multilinear algebra appears natural for studying the multiway interactions modeled by hypergraphs, tensor methods for general hypergraphs have been stymied by theoretical and practical barriers. A recently proposed adjacency tensor is…

Deep convolutional neural networks (DCNN) are currently ubiquitous in medical imaging. While their versatility and high quality results for common image analysis tasks including segmentation, localisation and prediction is astonishing, the…

In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…

Tensor networks and quantum computation are two of the most powerful tools for the simulation of quantum many-body systems. Rather than viewing them as competing approaches, here we consider how these two methods can work in tandem. We…

In this work, a cell agglomeration strategy for the cut cells arising in the extended discontinuous Galerkin (XDG) method is presented. Cut cells are a fundamental aspect of unfitted mesh approaches where complex geometries or interfaces…

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and…

Deep Neural Networks(DNNs) require huge GPU memory when training on modern image/video databases. Unfortunately, the GPU memory is physically finite, which limits the image resolutions and batch sizes that could be used in training for…

High order algorithms have emerged in numerical astrophysics as a promising avenue to reduce truncation error (proportional to a power of the linear resolution $\Delta x$) with only a moderate increase to computational expense. Significant…

In this paper we present a new high order semi-implicit DG scheme on two-dimensional staggered triangular meshes applied to different nonlinear systems of hyperbolic conservation laws such as advection-diffusion models, incompressible…

The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…

The Cluster Expansion (CE) Method encounters significant computational challenges in multicomponent systems due to the computational expense of generating training data through density functional theory (DFT) calculations. This work aims to…

Tensor networks are a powerful tool for many-body ground states with limited entanglement. These methods can nonetheless fail for certain time-dependent processes - such as quantum transport or quenches - where entanglement growth is linear…

The extension of ab initio quantum many-body theory to higher accuracy and larger systems is intrinsically limited by the handling of large data objects in form of wave-function expansions and/or many-body operators. In this work we present…

The rising energy demands of conventional AI systems underscore the need for efficient computing technologies like brain-inspired computing. Physical reservoir computing (PRC), leveraging the nonlinear dynamics of physical systems for…