Related papers: Transition-Potential Coupled Cluster II: Optimizat…
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe…
The CP decomposition for high dimensional non-orthogonal spiked tensors is an important problem with broad applications across many disciplines. However, previous works with theoretical guarantee typically assume restrictive incoherence…
Existing tensor completion formulation mostly relies on partial observations from a single tensor. However, tensors extracted from real-world data are often more complex due to: (i) Partial observation: Only a small subset (e.g., 5%) 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…
Optimized Pulse Patterns (OPPs) are gaining increasing popularity in the power electronics community over the well-studied pulse width modulation due to their inherent ability to provide the switching instances that optimize current…
The temperature profile (TP) of the intracluster medium (ICM) is of primeval importance for deriving the dynamical parameters of the largest equilibrium systems known in the universe, in particular their total mass profile. Analytical…
A numerical integration method for guiding-center orbits of charged particles in toroidal fusion devices with three-dimensional field geometry is described. Here, high order interpolation of electromagnetic fields in space is replaced by a…
Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy…
We present a method for combining proper orthogonal decomposition (POD) bases optimized with respect to different norms into a single complete basis. We produce a basis combining decompositions optimized with respect to turbulent kinetic…
We investigate a novel approach to approximate tensor-network contraction via the exact, matrix-free decomposition of full tensor-networks. We study this method as a means to eliminate the propagation of error in the approximation of…
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as there is no complication due to spin-orbit (SO) coupling. L-…
In this article we study the effects of higher body excitations in the relativistic CC calculations for atoms and ions with one valence electron using Fock-space CCSD, CCSD(T) and its unitary variants. The present study demonstrates that…
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…
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…
The pragmatic approach to coded continuous-phase modulation (CPM) is proposed as a capacity-achieving low-complexity alternative to the serially-concatenated CPM (SC-CPM) coding scheme. In this paper, we first perform a selection of the…
An implementation of the coupled-cluster single- and double excitations (CCSD) method on two-dimensional quantum dots is presented. Advantages and limitations are studied through comparison with other high accuracy approaches for two to…
This paper is concerned with Partial Tensor Block-Diagonalization of a multiway tensor by orthonormal matrices so that the extracted block-diagonal part optimally represents the tensor. The basic idea is to maximize the block-diagonal part…
We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were…
Balanced energy consumption is a major research concern in sensor networks. If some sensor nodes spent energy rapidly compared to other sensor groups, then the energy consumption is not evenly distributed and the lifetime of the network is…
We present the first deterministic, finite-step algorithm for exact tensor ring (TR) decomposition, addressing an open question about the existence of such procedures. Our method leverages blockwise simultaneous diagonalization to recover…