相关论文: A Core-Valence Separated Similarity Transformed EO…
A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large, symmetric systems. It fully exploits Abelian point-group symmetry and the use of the…
The isoscalar monopole(ISM) and dipole(ISD) excitations in $^{12}$C are theoretically investigated with the shifted antisymmetrized molecular dynamics(AMD) plus $3\alpha$-cluster generator coordinate method(GCM). The small amplitude…
We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative $\mathcal{O}[N^5]$ computational time. This is based on the auxiliary second-order Green's function approach [O.…
We show that individual vibrational modes in single-molecule junctions with asymmetric molecule-lead coupling can be selectively excited by applying an external bias voltage. Thereby, a non-statistical distribution of vibrational energy can…
Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T)…
In the present study, we propose a new surrogate model, called common kernel-smoothed proper orthogonal decomposition (CKSPOD), to efficiently emulate the spatiotemporal evolution of fluid flow dynamics. The proposed surrogate model…
In this paper, we consider solving the distributed optimization problem over a multi-agent network under the communication restricted setting. We study a compressed decentralized stochastic gradient method, termed ``compressed exact…
X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insight into the electronic structure of molecules and materials. Interpreting experimental results…
We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC method is well handled with a block-Davidson…
We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and excited state potential energy surfaces in closed-shell actinide species. We focus our…
Many turbulent flows exhibit time-periodic statistics. These include turbomachinery flows, flows with external harmonic forcing, and the wakes of bluff bodies. Many existing techniques for identifying turbulent coherent structures, however,…
The eXtended Continuum Discretized Coupled Channel (XCDCC) method is developed to treat reactions where core degrees of freedom play a role. The projectile is treated as a multi-configuration coupled channels system generated from a valence…
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…
We develop an efficient computational technique to calculate composite excitonic states in photoexcited semiconductors through the stochastic variational method (SVM). Many-body interactions between an electron gas and the excitonic state…
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…
Quantum error mitigation (QEM) is vital for improving quantum algorithms' accuracy on noisy near-term devices. A typical QEM method, called Virtual Distillation (VD), can suffer from imperfect implementation, potentially leading to worse…
We develop a data-driven approach for signal denoising that utilizes variational mode decomposition (VMD) algorithm and Cramer Von Misses (CVM) statistic. In comparison with the classical empirical mode decomposition (EMD), VMD enjoys…
Reconciliation is an essential procedure for continuous-variable quantum key distribution (CV-QKD). As the most commonly used reconciliation protocol in short-distance CV-QKD, the slice error correction (SEC) allows a system to distill more…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
Quantum Optical Coherence Tomography (Q-OCT) uses quantum properties of light to provide several advantages over its classical counterpart, OCT: it achieves a twice better axial resolution with the same spectral bandwidth and it is immune…