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In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels, lies in their involvement in key electronic transitions…
Charge density waves (CDWs) appear in numerous condensed matter platforms, ranging from high-Tc superconductors to quantum Hall systems. Despite such ubiquity, there has been a lack of direct experimental study on boundary states that can…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used coupled cluster singles and doubles plus perturbative triples…
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…
Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…
An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is presented and tested against results in the "HEAT" benchmark set…
First, we present a combined analysis of ${\rm p}{\rm p} \to \mu^+ \nu_\mu {\rm e}^- \bar \nu_{\rm e}$ and ${\rm p}{\rm p} \to \mu^+ \nu_\mu {\rm e}^- \bar \nu_{\rm e} {\rm j}$ at next-to-leading order, including both QCD and electroweak…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
In this work, the effects of finite size on the determination of the three-phase coexistence temperature ($T_3$) of carbon dioxide (CO$_2$) hydrate have been studied by molecular dynamic simulations and using the direct coexistence…
The large nucleon-nucleon scattering length, and the isospin approximate symmetry, are low energy properties of quantum chromodynamics (QCD). These entail correlations in the binding energies of light nuclei, e.g., the A=3 iso-multiplet,…
We review the salient features of next-to-leading-order QCD and electroweak corrections to the scattering of two and the production of three weak gauge bosons at the Large Hadron Collider. Results for the tower of $O(\alpha_s^m\alpha^n)$…
In this paper we extend the rank-reduced coupled-cluster formalism to the calculation of non-iterative energy corrections due to quadruple excitations. There are two major components of the proposed formalism. The first is an approximate…
We present a calculation of the next-to-leading-order QCD and electroweak corrections to WWW production with leptonically decaying $\mathrm{W}$ bosons at the LHC, fully taking into account off-shell contributions, intermediary resonances,…
The excitation temperature T_01 derived from the relative intensities of the J = 0 (para) and J = 1 (ortho) rotational levels of H2 has been assumed to be an accurate measure of the kinetic temperature in interstellar environments. In…
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…
Semiclassical Gaussian approximations to the Boltzmann operator have become an important tool for the investigation of thermodynamic properties of clusters of atoms at low temperatures. Usually, numerically expensive thawed Gaussian…