相关论文: Split representation of adaptively compressed pola…
For many inverse parameter problems for partial differential equations in which the domain contains only well-separated objects, an asymptotic solution to the forward problem involving 'polarization tensors' exists. These are functions of…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
We introduce the sparse operator compression to compress a self-adjoint higher-order elliptic operator with rough coefficients and various boundary conditions. The operator compression is achieved by using localized basis functions, which…
Stable computational algorithms for the approximate solution of the Cauchy problem for nonstationary problems are based on implicit time approximations. Computational costs for boundary value problems for systems of coupled multidimensional…
In this paper, we introduce three novel splitting algorithms for solving structured monotone inclusion problems involving the sum of a maximally monotone operator, a monotone and Lipschitz continuous operator and a cocoercive operator. Each…
We present a general-purpose solver for convex quadratic programs based on the alternating direction method of multipliers, employing a novel operator splitting technique that requires the solution of a quasi-definite linear system with the…
In this work, we aim at constructing numerical schemes, that are as efficient as possible in terms of cost and conservation of invariants, for the Vlasov--Fokker--Planck system coupled with Poisson or Amp\`ere equation. Splitting methods…
Research on optical computing has recently attracted significant attention due to the transformative advances in machine learning. Among different approaches, diffractive optical networks composed of spatially-engineered transmissive…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
We revisit our recursive model for the fragmentation of polarized quarks based on the string+${}^3P_0$ mechanism of $q\bar{q}$ pair creation. We make a different choice for one input function of the model that simplifies the implementation…
openCOSMO-RS is an open-source predictive thermodynamic model that can be applied to a broad range of systems in various chemical and biochemical engineering domains. This study focuses on improving openCOSMO-RS by introducing a new…
Purpose: Magnetic polarizability tensors (MPTs) provide an economical characterisation of conducting magnetic metallic objects and their spectral signature can aid in the solution of metal detection inverse problems, such as scrap metal…
Appropriate time discretization is crucial for real-time applications of numerical optimal control, such as nonlinear model predictive control. However, if the discretization error strongly depends on the applied control input, meeting…
A component-splitting method is proposed to improve convergence characteristics for implicit time integration of compressible multicomponent reactive flows. The characteristic decomposition of flux jacobian of multicomponent Navier-Stokes…
This article presents an alternative formulation of quasi-degenerate perturbation theory (QDPT). The development results by simplifying established many-body (MB) techniques to systems of non-interacting particles (NIP). While the physical…
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic…
Probabilistic graphical models that encode indistinguishable objects and relations among them use first-order logic constructs to compress a propositional factorised model for more efficient (lifted) inference. To obtain a lifted…
Spatial stochastic molecular simulations in biology are limited by the intense computation required to track molecules in space either in a discrete time or discrete space framework, meaning that the serial limit has already been reached in…