相关论文: Ab initio quantum dynamics using coupled-cluster

Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…

In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…

We apply the coupled cluster method (CCM) to the Hamiltonian version of the latticised O(4) non-linear sigma model. The method, which was initially developed for the accurate description of quantum many-body systems, gives rise to two…

Models of quantum computation are important because they change the physical requirements for achieving universal quantum computation (QC). For example, one-way QC requires the preparation of an entangled "cluster" state followed by…

An improved version of a recently developed stochastic cluster dynamics (SCD) method {[}Marian, J. and Bulatov, V. V., {\it J. Nucl. Mater.} \textbf{415} (2014) 84-95{]} is introduced as an alternative to rate theory (RT) methods for…

Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on…

Distributing quantum workloads over many Quantum Processing Units (QPUs) is a crucial step in scaling up quantum computers toward practical quantum advantage due to the limitations in size of a single QPU. In the absence of high-fidelity…

In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…

We propose an approach to approximately implement the variational coupled cluster (VCC) theory on quantum computers, which struggles with exponential scaling of computational costs on classical computers. To this end, we employ expanding…

We propose a simple quantum algorithm for simulating highly oscillatory quantum dynamics, which does not require complicated quantum control logic for handling time-ordering operators. To our knowledge, this is the first quantum algorithm…

The traditional finite-difference time-domain (FDTD) method is constrained by the Courant-Friedrich-Levy (CFL) condition and suffers from the notorious staircase error in electromagnetic simulations. This paper proposes a three-dimensional…

In this manuscript, we provide an overview of the recent developments of the coupled cluster (CC) downfolding methods, where the ground-state problem of a quantum system is represented through effective/downfolded Hamiltonians defined using…

We present a detailed discussion of our novel diagrammatic coupled cluster Monte Carlo (diagCCMC) [Scott et al. J. Phys. Chem. Lett. 2019, 10, 925]. The diagCCMC algorithm performs an imaginary-time propagation of the similarity-transformed…

Current quantum computing hardware is restricted by the availability of only few, noisy qubits which limits the investigation of larger, more complex molecules in quantum chemistry calculations on quantum computers in the near-term. In this…

Quantum computing is a disruptive paradigm widely believed to be capable of solving classically intractable problems. However, the route toward full-scale quantum computers is obstructed by immense challenges associated with the scalability…

The factorized form of unitary coupled cluster theory (UCC) is a promising wave-function ansatz for the variational quantum eigensolver algorithm. Here, we present a quantum inspired algorithm for UCC based on an exact operator identity for…

In mixture models, anisotropic noise within each cluster is widely present in real-world data. This work investigates both computationally efficient procedures and fundamental statistical limits for clustering in high-dimensional…

Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…

Rigorous quantum dynamics calculations provide essential insights into complex scattering phenomena across atomic and molecular physics, chemical reaction dynamics, and astrochemistry. However, the application of the gold-standard quantum…