Related papers: Transition-Potential Coupled Cluster II: Optimizat…
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…
Electron-hole (e-h) capture in luminescent conjugated polymers (LCPs) is modeled by the dissipative dynamics of a multilevel electronic system coupled to a phonon bath. Electroinjected e-h pairs are simulated by a mixed quantum state, which…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
We have developed an efficient scheme for the calculation of transition properties within the four-component relativistic equation-of-motion coupled-cluster (EOM-CC) method using the expectation value approach. The calculation of transition…
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…
In this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage of the proposed formalism in comparison with the canonical…
Polar codes have gained significant attention in channel coding for their ability to approach the capacity of binary input discrete memoryless channels (B-DMCs), thanks to their reliability and efficiency in transmission. However, existing…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
We study the dynamics of a single Frenkel exciton in a disordered molecular chain. The coherent-potential approximation (CPA) is applied to the situation when the single-molecule excitation energies as well as the transition dipole moments,…
Usual techniques to solve WCSP are based on cost transfer operations coupled with a branch and bound algorithm. In this paper, we focus on an approach integrating extraction and relaxation of Minimal Unsatisfiable Cores in order to solve…
By using the coupled cluster method (CCM) and the numerical exact diagonalization (ED) method, we investigated the properties of the one quasi-one-dimensional coupled spin triangles. The results of ED disclose that the system is in the…
With the aggressive scaling of VLSI technology, the explosion of layout patterns creates a critical bottleneck for DFM applications like OPC. Pattern clustering is essential to reduce data complexity, yet existing methods struggle with…
We present a cost-effective treatment of the triple excitation amplitudes in the time-dependent optimized coupled-cluster (TD-OCC) framework called TD-OCCDT(4) for studying intense laser-driven multielectron dynamics. It considers triple…
The reliable operation of automatic systems is heavily dependent on the ability to detect faults in the underlying dynamical system. While traditional model-based methods have been widely used for fault detection, data-driven approaches…
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…
We introduce a new implementation of the coupled cluster method tailored by matrix product states wave functions (DMRG-TCCSD), which employs the local pair natural orbital approach (LPNO). By exploiting locality in the coupled cluster stage…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
We present a method to compute the number of particles occupying spherical single-particle (SSP) levels within the energy density functional (EDF) framework. These SSP levels are defined for each nucleus by performing self-consistent…
We analyze the computational aspects of detecting topological order in a quantum many-body system. We contrast the widely used topological entanglement entropy with a recently introduced operational definition for topological order based on…
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…