Related papers: A static quantum embedding scheme based on coupled…
The dual exponential coupled cluster (CC) theory proposed by Tribedi et al.[J. Chem. Theory Comput. 2020, 16, 10, 6317-6328] performs significantly better than the coupled cluster theory with singles and doubles excitations (CCSD) due to…
We propose an effective subspace selection scheme as a post-processing step to improve results obtained by sparse subspace clustering (SSC). Our method starts by the computation of stable subspaces using a novel random sampling scheme. Thus…
We propose a framework to design concurrently a frustration-free quantum many-body Hamiltonian and its numerically exact ground states on a sufficiently large finite-size cluster in one and two dimensions using an elementary matrix product…
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadratic response theory (QR-EOMCC) [X. Yuan et al., J. Chem.…
We show how the highly accurate and efficient Constant Perturbation (CP) technique for steady-state Schr\"odinger problems can be used in the solution of time-dependent Schr\"odinger problems with explicitly time-dependent Hamiltonians,…
We present a hybrid method for time-dependent particle transport that combines Monte Carlo (MC) estimation with a deterministic discrete ordinates (\(S_N\)) solve, augmented by quasi-Monte Carlo (QMC) sampling. For spatial discretizations,…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfully describe the properties of biological macromolecules. However, most QM/MM methodologies are constrained to unrealistic gas phase models, thus limiting their…
We introduce perturbation and coupled-cluster theories based on a cluster mean-field reference for describing the ground state of strongly-correlated spin systems. In cluster mean-field, the ground state wavefunction is written as a simple…
We consider the classic $k$-center problem {in the constant dimensional Euclidean space} under a parallel setting, on the low-local-space Massively Parallel Computation (MPC) model, with local space per machine of ${O}(n^{\delta})$, where…
Quantum-chemical calculations aimed at deriving magnetic coupling constants in exchange-coupled spin clusters commonly utilize a broken-symmetry (BS) approach. This involves calculating several distinct collinear spin configurations,…
We applied cluster density matrix embedding theory, with some modifications, to a spin lattice system. The reduced density matrix of the impurity cluster is embedded in the bath states, which are a set of block-product states. The ground…
We present an extension of the standard polarizable quantum mechanic/molecular mechanics (QM/MM) approach for treating environmental effects on excited state properties of embedded systems. A quantum polarizable atom model is derived from a…
A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading…
A critical engineering challenge in quantum technology is the accurate control of quantum dynamics. Model-based methods for optimal control have been shown to be highly effective when theory and experiment closely match. Consequently,…
The shrinking core model describes the reaction of a spherical solid particle with a surrounding fluid. In this work, we revisit the SCM by deriving it from the underlying physical processes and performing a careful non-dimensionalisation,…
This paper is concerned with the design of cooperative distributed Model Predictive Control (MPC) for linear systems. Motivated by the special structure of the distributed models in some existing literature, we propose to apply a state…
Encoding in a high-dimensional Hilbert space improves noise resilience in quantum information processing. This approach, however, may result in cross-mode coupling and detection complexities, thereby reducing quantum cryptography…
We provide new complexity information for the convergence of the Hybrid Steepest Descent Method for solving the Variational Inequality Problem for a strict contraction on Hilbert space over a closed convex set C given either as the fixed…