相关论文: Optimized pair natural orbitals for the coupled cl…

We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…

We present a novel method to compute unstable periodic orbits (UPOs) that optimize the infinite-time average of a given quantity for polynomial ODE systems. The UPO search procedure relies on polynomial optimization to construct nonnegative…

In usual (non-stochastic) tensor network calculations, the truncated singular value decomposition (SVD) is often used for approximating a tensor, and it causes systematic errors. By introducing stochastic noise in the approximation,…

We introduce a unitary coupled-cluster (UCC) ansatz termed $k$-UpCCGSD that is based on a family of sparse generalized doubles (D) operators which provides an affordable and systematically improvable unitary coupled-cluster wavefunction…

Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…

Truncated convex models (TCM) are a special case of pairwise random fields that have been widely used in computer vision. However, by restricting the order of the potentials to be at most two, they fail to capture useful image statistics.…

Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…

The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…

We consider the performance of combined PNO-F12 approaches for the dissociation energy of water clusters as large as (H2O)20 by comparison to canonical CCSD(T)/CBS reference values obtained through n-body decomposition of post-MP2…

We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DLPNO-RPA achieves approximately 99.9%…

This paper focuses on boosting the performance of small cell networks (SCNs) by integrating multiple-input multiple-output (MIMO) and non-orthogonal multiple access (NOMA) in consideration of imperfect channel-state information (CSI). The…

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…

In this work we are interested in the construction of numerical methods for high dimensional constrained nonlinear optimization problems by particle-based gradient-free techniques. A consensus-based optimization (CBO) approach combined with…

We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the…

We propose the Particle Swarm Optimization (PSO) as an alternative method for locating periodic orbits in a three--dimensional (3D) model of barred galaxies. We develop an appropriate scheme that transforms the problem of finding periodic…

Explicitly correlated methods such as MP2-F12 and CCSD(F12*) exhibit much faster basis set convergence (asymptotically $\propto L^{-7}$, with L the highest angular momentum) than orbital-only approaches. Yet it has been pointed out that…

The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)/aug-cc-pVTZ-F12, and a (T) correction from conventional…

The approximate contraction of a Projected Entangled Pair States (PEPS) tensor network is a fundamental ingredient of any PEPS algorithm, required for the optimization of the tensors in ground state search or time evolution, as well as for…

Weighted compact nonlinear schemes (WCNS) [Deng and Zhang, JCP 165(2000): 22-44] were developed to improve the performance of the compact high-order nonlinear schemes (CNS) by utilizing the weighting technique originally designed for WENO…

We provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Assuming that the CCD equations are solved…