相关论文: Optimized pair natural orbitals for the coupled cl…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
We investigate renormalization of chiral nuclear forces in the coupled channel of 3S1-3D1 of nucleon-nucleon scattering. The one-pion exchange potential is treated nonperturbatively at leading order while subleading potentials are…
We propose a novel dual physics-informed neural network for topology optimization (DPNN-TO), which merges physics-informed neural networks (PINNs) with the traditional SIMP-based topology optimization (TO) algorithm. This approach leverages…
Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals in MCCI and test these and approximate natural orbitals…
In this paper, we employ PCA and t-SNE analysis to gain deeper insights into the behavior of entangled and non-entangled mixing operators within the Quantum Approximate Optimization Algorithm (QAOA) at varying depths. Our study utilizes a…
Modeling charge transfer well can require treating post-excitation orbital relaxations and handling medium to large molecules in realistic environments. By combining a state-specific correlation treatment with such orbital relaxations,…
Reference-state-based many-body methods start from Hamiltonians that are normal ordered with respect to the reference state. In low-energy nuclear physics applications normal-ordered Hamiltonians consisting of two- and three-nucleon forces…
In this paper we extend the rank-reduced coupled-cluster formalism to the calculation of non-iterative energy corrections due to quadruple excitations. There are two major components of the proposed formalism. The first is an approximate…
In this paper, we study the energy efficiency (EE) maximization problem for an uplink millimeter wave massive multiple-input multiple-output system with non-orthogonal multiple access (NOMA). Multiple two-user clusters are formed according…
The deformed energy method has shown to be a good option for dimensional synthesis of mechanisms. In this paper the introduction of some new features to such approach is proposed. First, constraints fixing dimensions of certain links are…
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated…
The growing integration of renewable energy sources into power systems requires planning models to account for not only demand variability but also fluctuations in renewable availability during operational periods. Capturing this temporal…
Local grid refinement aims to optimise the relationship between accuracy of the results and number of grid nodes. In the context of the finite volume method no single local refinement criterion has been globally established as optimum for…
Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled- cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
In this work we extend the class of Consensus-Based Optimization (CBO) metaheuristic methods by considering memory effects and a random selection strategy. The proposed algorithm iteratively updates a population of particles according to a…
In molecular mechanics, current generation potential energy functions provide a reasonably good compromise between accuracy and effectiveness. This paper firstly reviewed several most commonly used classical potential energy functions and…
Lossy compression is widely used to reduce storage and I/O costs for large-scale particle datasets in scientific applications such as cosmology, molecular dynamics, and fluid dynamics, where clustering structures (e.g., single-linkage or…
Excited-state methods within the nuclear--electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation. In the NEO approach, specified nuclei, typically protons,…
In this paper we consider the composite self-concordant (CSC) minimization problem, which minimizes the sum of a self-concordant function $f$ and a (possibly nonsmooth) proper closed convex function $g$. The CSC minimization is the…