Related papers: Basis set convergence of post-CCSD contributions t…
We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and triples (CCSDT), in which the deterministic CC($P$;$Q$)…
The high-multiplicity events of pPb collisions at $\sqrt s_{NN}$ = 5.02 TeV at the LHC exhibit unforeseen collective behaviour. One of the possible explanations to the collectivity could be the formation of thermalized partonic matter, like…
We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamiltonian provides compact TC wave functions in affordable…
Cohesive energies for twelve cubic III-V semiconductors with zincblende structure have been determined using an ab-initio scheme. Correlation contributions, in particular, have been evaluated using the coupled-cluster approach with single…
Predictions of the spectroscopic properties of low-lying states are critical for nuclear structure studies, but are problematic for nuclei with an odd nucleon due to the interplay of the unpaired single particle with nuclear collective…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
The single-centre convergent close-coupling approach to ion-atom collisions has been extended to model collisions involving arbitrary multi-electron atoms and partially stripped ions. This is accomplished by generating a set of target…
We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings and mosaics can be removed to form approximations to the coupled cluster method, of…
The recent quantum information boom has effected a resurgence of interest in unitary coupled cluster (UCC) theory. Our group's interest in local energy landscapes of unitary ans\"atze prompted us to investigate the classical approach of…
Precision tests of QCD perturbation theory are not readily available from experimental data. The main reasons are systematic uncertainties due to the confinement of quarks and gluons, as well as kinematical constraints which limit the…
In this paper, we present a framework for the analytic bootstrap of three-point energy correlators, a crucial observable in $\mathcal{N}=4$ super Yang-Mills theory and quantum chromodynamics (QCD). Our approach combines spherical contour…
Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare…
We implement the Fock-space perturbed relativistic coupled-cluster theory to compute the electric dipole polarizability of ground and low lying excited states, and nuclear spin-dependent parity violating (NSD-PNC) transition amplitudes in…
We study the non-equilibrium dynamics of two tunnel-coupled one-dimensional quasicondensates following a quench of the coupling strength from zero to a fixed finite value. More specifically, starting from two independent quasicondensates in…
Correlation effects in nuclear matter at finite temperatures are studied for subnuclear densities ($\rho<\rho_0$) and medium excitation energy, where a nonrelativistic potential approach is possible. A quantum statistical approach is given,…
Basis sets are a crucial but often largely overlooked choice when setting up quantum chemistry calculations. The choice of basis set can be critical in determining the accuracy and calculation time of your quantum chemistry calculations.…
Motivated by the physics of coherently coupled, ultracold atom-molecule mixtures, we investigate a classical model possessing the same symmetry -- namely a $U(1)\times \mathbb{Z}_2$ symmetry, associated with the mass conservation in the…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
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…
We present a simple linear model to estimate the basis set incompleteness errors (BSIE) of (vertex-corrected) $GW$ QP energies based on the kinetic energy of the corresponding orbital only. We parametrise the model for $G_0W_0$,…