Related papers: M\=oLe-{\Lambda}: Learning the Coupled-Cluster Res…
The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…
Recent developments of high-order CCM have been to extend existing formalism and codes to $s \ge \frac 12$ for both the ground and excited states, and independently to "generalised" expectation values for a wide range of one- and two-body…
The phenomenon of orbital relaxation upon excitation of core electrons is a major problem in the linear-response treatment of core-hole spectroscopies. Rather than addressing relaxation through direct dynamical correlation of the excited…
An entangled state is said to be $m$-uniform if the reduced density matrix of any $m$ qubits is maximally mixed. This is intimately linked to pure quantum error correction codes (QECCs), which allow not only to correct errors, but also to…
We formulate a parity-mixed coupled-cluster (PM-CC) approach for high-precision calculations of parity non-conserving amplitudes in mono-valent atoms. Compared to the conventional formalism which uses parity-proper (PP) one-electron…
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol$^{-1}$ of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing datasets that reach this level of accuracy…
Simulations of colloidal suspensions consisting of mesoscopic particles and smaller species such as ions or depletants are computationally challenging as different length and time scales are involved. Here, we introduce a machine learning…
We investigate the accuracies of different coupled cluster levels in a finite model solid, the 14 electron spin-non-polarised uniform electron gas. For densities between $\mathrm{r}_\mathrm{s}$ = 0.5 $\mathrm{a}_\mathrm{0}$ and…
Traditionally, interatomic potentials assume local bond formation supplemented by long-range electrostatic interactions when necessary. This ignores intermediate range multi-atom interactions that arise from the relaxation of the electronic…
We address the degree to which machine learning can be used to accurately and transferably predict post-Hartree-Fock correlation energies. Refined strategies for feature design and selection are presented, and the molecular-orbital-based…
We study the pole properties of $\Lambda(1405)$ in a model-independent manner by applying the Uniformized Mittag-Leffler expansion proposed in our previous paper. The resonant energy, width and residues are determined by expanding the…
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…
Exploiting the cone structure of the set of unnormalized mixed quantum states, we offer an approach to detect separability independently of the dimensions of the subsystems. We show that any mixed quantum state can be decomposed as…
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…
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…
L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculations that make use of the core-valence separation (CVS)…
Past experimental observations of gas-liquid and gas-crystal coexistence in low-salinity suspensions of highly charged colloids have suggested the existence of like charge attraction. Evidence for this phenomenon was also observed in…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
The beyond mean-field approach for low-lying hypernuclear states is extended by mixing the configurations associated with both single-particle and quadrupole-octupole collective excitations within the generator coordinate method based on a…
We extend the quark mean field model to the study of $\Lambda$ hypernuclei. Without adjusting parameters, the properties of $\Lambda$ hypernuclei can be described reasonably well. The small spin-orbit splittings for $\Lambda$ in hypernuclei…