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Exact diagonalization expansions of Bose or Fermi gases with contact interactions converge very slowly due to a non-analytic cusp in the wave function. Here we develop a transcorrelated approach where the cusp is treated exactly and folded…

The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…

We optimize the first and second intrinsic hyperpolarizabilities for a 1D piecewise linear potential dressed with Dirac delta functions for $N$ non-interacting electrons. The optimized values fall rapidly for $N>1$, but approach constant…

Ultrahigh rate performance of active particles used in lithium-ion battery electrodes has been revealed by single-particle measurements, which indicates a huge potential for developing high-power batteries. However, the charging/discharging…

A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…

An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…

A novel parameterisation of a Hamiltonian based on chiral effective field theory is introduced. Specifically, three-nucleon operators at next-to-next-to-leading order are combined with an existing (and successful) two-body interaction…

A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…

Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…

Principal component analysis (PCA) can be significantly limited when there is too few examples of the target data of interest. We propose a transfer learning approach to PCA (TL-PCA) where knowledge from a related source task is used in…

A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…

We present an operator based factorization formula for the transverse energy-energy correlator in the back-to-back (dijet) region, and uncover its remarkable perturbative simplicity and relation to transverse momentum dynamics. This…

The delta function gauge of the electromagnetic potential allows semiclassical formulas to be obtained for the probability of exciting a single electron out of the ground state in an ultrarelativistic heavy ion reaction. Exact formulas have…

In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…

The Colle and Salvetti approach [Theoret. Chim. Acta, 37, 329 (1975)] to the calculation of the correlation energy of a system is modified in order to explicitly include into the theory the kinetic contribution to the correlation energy.…

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…

Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…

We review a recent approach for the simulation of many-body interacting systems based on an efficient generalization of the Lanczos method for Quantum Monte Carlo simulations. This technique allows to perform systematic corrections to a…

We demonstrate a general three-dimensional semiclassical model as a powerful technique for the study of correlated multi-electron escape in atoms driven by infrared laser pulses at intensities where electron-electron correlation prevails.…

The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for light elements up to chlorine, but relatively…