Related papers: Recent advances in coupled cluster computations of…
We present the first ab initio coupled-cluster calculations of medium-mass nuclei with explicit chiral three-nucleon (3N) interactions. Using a spherical formulation of coupled cluster with singles and doubles excitations including explicit…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Non-aligning self-propelled particles with purely repulsive excluded volume interactions undergo athermal motility-induced phase separation into a dilute gas and a dense cluster phase. Here, we use enhanced sampling computational methods…
Understanding the properties of atomic nuclei and nuclear dynamics from QCD remains a major challenge. Complementary to first attempts along these lines based on lattice QCD, an effective field theory approach has been developed in the past…
We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Na_{n}, n=2-6), as well as closed-shell cation clusters (Na_{n}^{+},…
Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examine Lindgren's normal-ordered exponential ansatz to correlate…
The advent of nucleon-nucleon potentials derived from chiral perturbation theory, as well as the so-called V-low-k approach to the renormalization of the strong short-range repulsion contained in the potentials, have brought renewed…
Atomic nuclei exhibit multiple energy scales ranging from hundreds of MeV in binding energies to fractions of an MeV for low-lying collective excitations. As the limits of nuclear binding is approached near the neutron- and proton…
In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: (a) linear carbon chains C$_{n} (n=2-10)$ and (b) ladder-like planar boron chains B$_{n} (n=4-14)$. The polarizabilities of…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
The present review summarizes and assesses recent theoretical and experimental advances, with special emphasis on the effective interaction between charge-stabilized colloids, in the bulk or in confined geometries, and on the ambiguities of…
Strong light-matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of materials properties. In particular the latter possibility has spurred the development of advanced…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
Enantioselective interactions of chiral molecules include distinct absorptions to opposite-handed circularly polarized light, known as chiral absorption. Traditionally, chiral absorption has been primarily attributed to electric dipole and…
In the past decades, it has been shown that the three-body force is necessary for a fully microscopic understanding of nuclear many-body systems, and thus efficient schemes for storing and utilizing three-body matrix elements have been…
We present the first results of a comprehensive microscopic approach to describe nucleus-nucleus elastic collisions by means of an optical potential derived at first order in multiple-scattering theory and computed by folding the projectile…
The light weakly-bound nucleus $^7$Li is studied within a dicluster $\alpha+t$ picture. Different observables obtained within our simple model are compared with previous calculations and experiments showing good agreement. In particular we…
Plasmonic nanocavities enable the confinement of molecules and electromagnetic fields within nano-metric volumes. As a consequence, the molecules experience a remarkably strong interaction with the electromagnetic field, to such an extent…