Related papers: H-NESSi: The Hierarchical Non-Equilibrium Systems …

QuYBE is an open-source algebraic compiler for the compression of quantum circuits. It has been applied for the efficient simulation of the Heisenberg Hamiltonian on quantum computers. Currently, it can simulate the time dynamics of…

H{\infty} control of nonlinear continuous-time system depends on the solution of the Hamilton-Jacobi-Isaacs (HJI) equation, which has been proved impossible to obtain a closed-form solution due to the nonlinearity of HJI equation. In order…

As the advances in quantum hardware bring us into the noisy intermediate-scale quantum (NISQ) era, one possible task we can perform without quantum error correction using NISQ machines is the variational quantum eigensolver (VQE) due to its…

We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…

The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem i.e. H({{\psi}}){\psi} = E{\psi}. This new scheme is derived from a…

We study the problem of combining neural networks with symbolic reasoning. Recently introduced frameworks for Probabilistic Neurosymbolic Learning (PNL), such as DeepProbLog, perform exponential-time exact inference, limiting the…

In scientific computing, the formulation of numerical discretisations of partial differential equations (PDEs) as untrained convolutional layers within Convolutional Neural Networks (CNNs), referred to by some as Neural Physics, has…

This paper outlines an energy-minimization finite-element approach to the modeling of equilibrium configurations for nematic liquid crystals in the presence of internal and external electric fields. The method targets minimization of system…

We propose a high order numerical scheme for time-dependent first order Hamilton--Jacobi--Bellman equations. In particular we propose to combine a semi-Lagrangian scheme with a Central Weighted Non-Oscillatory reconstruction. We prove a…

Hybrid quantum-high performance computing (Q-HPC) workflows are emerging as a key strategy for running quantum applications at scale in current noisy intermediate-scale quantum (NISQ) devices. These workflows must operate seamlessly across…

Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent…

This work presents a novel formulation and numerical strategy for the simulation of geometrically nonlinear structures. First, a non-canonical Hamiltonian (Poisson) formulation is introduced by including the dynamics of the stress tensor.…

We propose a surrogate model for two-scale computational homogenization of elastostatics at finite strains. The macroscopic constitutive law is made numerically available via an explicit formulation of the associated macro-energy density.…

This work considers a short-term, continuous time setting characterized by a coupled power supply system controlled exclusively by a single provider and comprising a cascade of hydropower systems (dams), fossil fuel power stations, and a…

Neurosymbolic AI (NSAI) has recently emerged to mitigate limitations associated with deep learning (DL) models, e.g. quantifying their uncertainty or reason with explicit rules. Hence, TinyML hardware will need to support these symbolic…

We propose a numerical method for solving high dimensional fully nonlinear partial differential equations (PDEs). Our algorithm estimates simultaneously by backward time induction the solution and its gradient by multi-layer neural…

The Variational Quantum Eigensolver (VQE) algorithm, as applied to finding the ground state of a Hamiltonian, is particularly well-suited for deployment on noisy intermediate-scale quantum (NISQ) devices. Here we utilize the VQE algorithm…

The central challenge for describing the dynamics in open quantum systems is that the Hilbert space of typical environments is too large to be treated exactly. In some cases, such as when the environment has a short memory time or only…

Nonequilibrium dynamics of quantum many-body systems is challenging for classical computing, providing opportunities for demonstrating practical quantum computational advantage with analogue quantum simulators. Owing to the intimate…

Accurately simulating the non-Markovian dynamics of open quantum systems remains a significant challenge. While the recently proposed time-evolving matrix product operator (TEMPO) algorithm based on path integrals successfully circumvents…