Related papers: Consistent inclusion of triple substitutions withi…
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger NCI complexes are being published; yet tantalizing evidence…
In this paper, we report on the implementation of the EOM spin-flip (SF), ionization-potential (IP) and electron-affinity (EA) coupled cluster singles doubles (CCSD) methods for atoms and molecules in strong magnetic fields for energies as…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
The acoustic scattering problem is modeled by the exterior Helmholtz equation, which is challenging to solve due to both the unboundedness of the domain and the high dispersion error, known as the pollution effect. We develop high-order…
The PMCHWT integral equation enables the modelling of scattering of time-harmonic fields by penetrable, piecewise homogeneous, systems. They have been generalised to include the modelling of composite systems that may contain junctions,…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
We present an arbitrarily high-order, conditionally stable, partitioned spectral deferred correction (SDC) method for solving multiphysics problems using a sequence of pre-existing single-physics solvers. This method extends the work in [1,…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…
Multichannel frequency estimation with incomplete data and miscellaneous noises arises in array signal processing, modal analysis, wireless communications, and so on. In this paper, we consider maximum-likelihood(-like) optimization methods…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
High-quality speech coding at low bitrates is crucial for bandwidth-constrained applications, yet remains challenging due to the severe loss of quality-critical information in highly compressed representations. To overcome this challenge,…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
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…
Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on hybrid…
This paper is the first attempt to build CGC/saturation model based on the next-to-leading order corrections to linear and non-linear evolution in QCD. We assume that the renormalization scale is the saturation momentum and found that the…
Precoding techniques are key to dealing with multiuser interference in the downlink of cell-free (CF) multiple-input multiple-output systems. However, these techniques rely on accurate estimates of the channel state information at the…
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…
Chinese Remainder Theorem (CRT) has been widely studied with its applications in frequency estimation, phase unwrapping, coding theory and distributed data storage. Since traditional CRT is greatly sensitive to the errors in residues due to…