Related papers: Coupled cluster theory in materials science
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…
Colloidal clusters consist of small numbers of colloidal particles bound by weak, short-range attractions. The equilibrium probability of observing a cluster in a particular geometry is well-described by a statistical mechanical model…
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used coupled cluster singles and doubles plus perturbative triples…
We introduce a novel algorithm that leverages stochastic sampling techniques to compute the perturbative triples correction in the coupled-cluster (CC) framework. By combining elements of randomness and determinism, our algorithm achieves a…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
Correlation clustering is a widely studied framework for clustering based on pairwise similarity and dissimilarity scores, but its best approximation algorithms rely on impractical linear programming relaxations. We present faster…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…
Cluster concepts have been extremely useful in elucidating many problems in physics. Percolation theory provides a generic framework to study the behavior of the cluster distribution. In most cases the theory predicts a geometrical…
An approach is developed, combining the ideas of quantum statistical mechanics and multichannel theory of scattering, for treating statistical systems whose constituents can possess different bound states realized as compact clusters. The…
In this brief paper, we go through the theoretical steps of the spectral clustering on quantum computers by employing the phase estimation and the amplitude amplification algorithms. We discuss circuit designs for each step and show how to…
In this paper, numerical simulations of four-mode continuous-variable cluster states with different topologies in the framework of measurement-based quantum computation are presented. By utilizing the symplectic representation and…
We present a review of the Unitary Coupled Cluster (UCC) ansatz and related ans\"atze which are used to variationally solve the electronic structure problem on quantum computers. A brief history of coupled cluster (CC) methods is provided,…
In this paper, a supervised clustering based-heuristic is proposed for the real-time implementation of approximate solutions to stochastic nonlinear model predictive control frameworks. The key idea is to update on-line a low cardinality…
We explore the utility of clustering in reducing error in various prediction tasks. Previous work has hinted at the improvement in prediction accuracy attributed to clustering algorithms if used to pre-process the data. In this work we more…
Spectral clustering and cloud computing is emerging branch of computer science or related discipline. It overcome the shortcomings of some traditional clustering algorithm and guarantee the convergence to the optimal solution, thus have to…
Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such…
We propose a novel approach to the problem of multilevel clustering, which aims to simultaneously partition data in each group and discover grouping patterns among groups in a potentially large hierarchically structured corpus of data. Our…
We describe a quantitative construction of almost-normal diffeomorphisms between embedded orientable manifolds with boundary to be used in the study of geometric variational problems with stratified singular sets. We then apply this…
Coupling is a widely used technique in the theoretical study of interacting stochastic processes. In this paper I present an example demonstrating its usefulness also in the efficient computer simulation of such processes. I first describe…