Related papers: Computing Exchange Coupling constants in Transitio…
Density Matrix Renormalization Group (DMRG) or Matrix Product States (MPS) are widely acknowledged as highly effective and accurate methods for solving one-dimensional quantum many-body systems. However, the direct application of DMRG to…
We present the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange--correlation functionals. We analyze nine popular functionals, namely BP86, BP86-D3,…
Coupling of cluster and deformed structures are important for dynamics of nuclear structure. Threshold energy has been discussed to explain cluster structures coupling to deformed states but relation between threshold energy and excitation…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
Modern scientific studies often collect data sets in the forms of tensors, which call for innovative statistical analysis methods. In particular, there is a pressing need for tensor clustering methods to understand the heterogeneity in the…
Tunable couplers in superconducting quantum computers have enabled fast and accurate two-qubit gates, with reported high fidelities over 99% in various architectures and gate implementation schemes. However, there are few tunable couplers…
We investigate the proximity-induced exchange coupling in transition-metal dichalcogenides (TMDCs), originating from spin injector geometries composed of hexagonal boron-nitride (hBN) and ferromagnetic (FM) cobalt (Co) or nickel (Ni), from…
Accurately evaluating configurational integrals for dense solids remains a central and difficult challenge in the statistical mechanics of condensed systems. Here, we present a novel tensor network approach that reformulates the…
Composite quantum materials are the ideal examples of multifunctional systems which simultaneously host more than one novel quantum phenomenon in physics. Here, we present a combined theoretical and experimental study to demonstrate the…
The density matrix renormalization group (DMRG) has been extended to study quantum phase transitions on random graphs of fixed connectivity. As a relevant example, we have analysed the random Ising model in a transverse field. If the…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
Residual Dipolar Couplings (RDCs) acquired by Nuclear Magnetic Resonance (NMR) spectroscopy can be an indispensable source of information in investigation of molecular structures and dynamics. Here we present a complete strategy for…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
Power efficiency remains a significant challenge in modern optical fiber communication systems, driving efforts to reduce the computational complexity of digital signal processing, particularly in chromatic dispersion compensation (CDC)…
The numerical analysis of strongly interacting nanostructures requires powerful techniques. Recently developed methods, such as the time-dependent density matrix renormalization group (tDMRG) approach or the embedded-cluster approximation…
Exact thermal studies of small (4-site, 5-site and 8-site) Hubbard clusters with local electron repulsion yield intriguing insight into phase separation, charge-spin separation, pseudogaps, condensation, in particular, pairing fluctuations…
The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a multi-configurational wavefunction in the…
Many physical systems, including some examples of active matter, granular assemblies, and biological systems, show fluctuation-dominated phase ordering (FDPO), where macroscopic fluctuations coexist with long-range order. Most of these…