相关论文: Analysis of The Tailored Coupled-Cluster Method in…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
Numerical resolution for 6-D Wigner dynamics under the Coulomb potential faces with the combined challenges of high dimensionality, nonlocality, oscillation and singularity. In particular, the extremely huge memory storage of 6-D grids…
Due to their non-iterative nature, fixed Unitary Coupled-Cluster (UCC) ans\"atze are attractive for performing quantum chemistry Variational Quantum Eigensolver (VQE) computations as they avoid pre-circuit measurements on a quantum…
Computing equilibrium concentrations of molecular complexes is generally analytically intractable and requires numerical approaches. In this work we focus on the polymer-monomer level, where indivisible molecules (monomers) combine to form…
We examine mixedness and entanglement of the chronology-respecting (CR) system with assuming that quantum mechanical closed timelike curves (CTCs) exist in nature and by introducing the qubit system and applying the general controlled…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…
Conventional clustering methods based on pairwise affinity usually suffer from the concentration effect while processing huge dimensional features yet low sample sizes data, resulting in inaccuracy to encode the sample proximity and…
In this work, we give a hybrid quantum-classical algorithm for solving electronic structure problems of molecules using only linear quantum optical systems. The variational ansatz we proposed is a hybrid of non-interacting Boson dynamics…
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…
Shallow, CNOT-efficient quantum circuits are crucial for performing accurate computational chemistry simulations on current noisy quantum hardware. Here, we explore the usefulness of non-iterative energy corrections, based on the method of…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and…
We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…
The von Neumann entanglement entropy is studied with the density-matrix renormalization group technique. We propose a simple approach to calculate the central charge using the entanglement entropy for one-dimensional (1D) quantum system.…
The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…
Five time-dependent orbital optimized coupled-cluster (TD-ooCC) methods, of which four can converge to the complete active space self-consistent-field method, are presented for fermion-mixtures with arbitrary fermion kinds and numbers.…
Certifying whether an arbitrary quantum system is entangled or not, is, in general, an NP-hard problem. Though various necessary and sufficient conditions have already been explored in this regard for lower dimensional systems, it is hard…
We generalize the coupled-cluster (CC) approach with singles, doubles, and the non-iterative treatment of triples termed $\Lambda$CCSD(T) to Hamiltonians containing three-body interactions. The resulting method and the underlying CC…
Although the convergent close-coupling (CCC) method has achieved unprecedented success in obtaining accurate theoretical cross sections for electron-atom scattering, it generally fails to yield converged energy distributions for ionization.…