Related papers: Many-Body Dispersion Interactions in Molecular Cry…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
The interfacial free energy is a central quantity in crystallization from the meta-stable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
One of the primary uses for transmission electron microscopy (TEM) is to measure diffraction pattern images in order to determine a crystal structure and orientation. In nanobeam electron diffraction (NBED) we scan a moderately converged…
We propose an efficient and general strategy of metadynamics (MetaD) for investigating interstitial diffusion in a crystal by exploiting crystallographic symmetry. Assuming complete ignorance of the diffusion phenomenon of interest, the…
Turbulent diffuse molecular clouds can exhibit complicated morphologies caused by the interactions among radiation, chemistry, fluids, and fields. We performed full 3D simulations for turbulent diffuse molecular interstellar media,…
A continuum model of crystalline solid equilibrium is presented in which the underlying periodic lattice structure is taken explicitly into account. This model also allows for both point and line defects in the bulk of the lattice and at…
We study binary atomic boson-fermion mixtures confined in one dimensional box potentials by few-body theory with contact interactions and mean-field many-body theory with density-density interactions. A variety of correlations and…
At the quantum many-body level, atom-light interfaces generally remain challenging to solve for or understand in a non-perturbative fashion. Here, we consider a waveguide quantum electrodynamics model, where two-level atoms interact with…
In this work we study genuine multipartite correlations (GMC's) in a boundary time crystal (BTC). Boundary time crystals are nonequilibrium quantum phases of matter in contact to an environment, for which a macroscopic fraction of the…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
Structure and reaction studies with a method of antisymmetrized molecular dynamics (AMD) were reviewed. Applications of time-independent and time-dependent versions of the AMD were described. In applications of time-independent AMD to…
By using theoretical analysis and molecular dynamics simulations, we investigate the structure of colloidal crystals formed by nonmagnetic microparticles (or magnetic holes) suspended in ferrofluids (called inverse ferrofluids), by taking…
We have carried out molecular dynamics simulations of the crystallization of hard spheres modelling colloidal systems that are studied in conventional and space-based experiments. We use microscopic probes to investigate the effects of…
Many optical approaches have been used to examine the composition and structure of gemstones, both recently and throughout history. The nonlinear optical behavior of different gemstones has not been investigated, and the higher order terms…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
The molecular Hubbard Hamiltonian (MHH) naturally arises for ultracold ground state polar alkali dimer molecules in optical lattices. We show that, unlike ultracold atoms, different molecules display different many-body phases due to…
Multiparticle collision dynamics (MPCD) is a flexible and robust mesoscale computational technique for simulating solvent-mediated hydrodynamic interactions in soft materials. Here, we provide a critical overview of the MPCD method and…
Harnessing the interaction between light and matter at the quantum level has been a central theme in atomic physics and quantum optics, with applications from quantum computation to quantum metrology. Combining complex interactions with…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…