Related papers: Ab initio atom-atom potentials using CamCASP: Theo…
We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowing this transition polarizability is required in a number…
We propose and analyze nonlinear optomechanical protocols that can be implemented by adding a single atom to an optomechanical cavity. In particular, we show how to engineer the environment in order to dissipatively prepare the mechanical…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…
We show that the pressure acting on atoms and molecular systems within the compression cavity of the eXtreme-Pressure Polarizable Continuum method can be expressed in terms of the electron density of the systems and of the Pauli-repulsion…
Quantum gases of ultracold polar molecules have novel properties because of the strong dipolar forces between molecules. Current experiments shield the molecules from destructive collisions by engineering long-range repulsive interactions…
Recent work on the connection between in-medium subthreshold $K^-N$ amplitudes and kaonic atom potentials is updated by using a next to leading order chirally motivated coupled channel separable interaction model that reproduces $\bar KN$…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
Diagrammatic techniques are well-known in the calculation of dispersion interactions between atoms or molecules. The multipolar coupling scheme combined with Feynman ordered diagrams significantly reduces the number of graphs compared to…
A hallmark of meso-scale interfacial fluids is the multi-faceted, scale-dependent interfacial energy, which often manifests different characteristics across the molecular and continuum scale. The multi-scale nature imposes a challenge to…
It has been a challenge to accurately simulate Li-ion diffusion processes in battery materials at room temperature using {\it ab initio} molecular dynamics (AIMD) due to its high computational cost. This situation has changed drastically in…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
Efficient sampling from ensembles of Hamiltonian cycles is critical for predicting the thermodynamic properties of compact polymers, with applications including modeling protein and RNA folding and designing soft materials. Although…
Strongly interacting systems of dipolar bosons in three dimensions confined by harmonic traps are analyzed using the exact Path Integral Ground State Monte Carlo method. By adding a repulsive two-body potential, we find a narrow window of…
Using the multipolar expansion of electrostatic and magnetostatic potential energies, we characterize the long-range interactions between two weakly-bound diatomic molecules, taking as an example the paramagnetic Er$_2$ Feshbach molecules…
We present application examples of a graphical method for the efficient construction of potential matrix elements in quantum physics or quantum chemistry. The simplicity and power of this method are illustrated through several examples. In…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…
We calculate the Casimir-Polder intermolecular potential using an effective Hamiltonian recently introduced. We show that the potential can be expressed in terms of the dynamical polarizabilities of the two atoms and the equal-time spatial…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…