Related papers: Deriving \textit{ab initio} model Hamiltonians for…
We show that topological phases with fractional excitations can occur in two-dimensional ultracold dipolar gases on a particular class of optical lattices. Due to the dipolar interaction and lattice confinement, a quantum dimer model…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface…
An overview of the ab initio no-core shell model is presented. Recent results for light nuclei obtained with the chiral two-nucleon and three-nucleon interactions are highlighted. Cross section calculations of capture reactions important…
Interfaces between topologically distinct phases of matter reveal a remarkably rich phenomenology. To go beyond effective field theories, we study the prototypical example of such an interface between two Abelian states, namely the Laughlin…
Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each…
We model fission at barrier-top energies in a simplified model space that permits comparison of different components of the residual nucleon-nucleon interaction. The model space is built on particle-hole excitations of reference…
We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…
We propose an experimental protocol for using cold atoms to create and probe quantum dimer models, thereby exploring the Pauling-Anderson vision of a macroscopic collection of resonating bonds. This process can allow the study of exotic…
This perspective provides a brief introduction into the theoretical complexity of polaritonic chemistry, which emerges from the hybrid nature of strongly coupled light-matter states. To tackle this complexity, the importance of ab initio…
We present an analytical model for describing complex dynamics of a hybrid system consisting of interacting classical and quantum resonant structures. Classical structures in our model correspond to plasmonic nano-resonators of different…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
The regular structures obtained by optical lattice technology and their behaviour are analysed from the quantum information perspective. Initially, we demonstrate that a triangular optical lattice of two atomic species, bosonic or…
When using Wannier functions to study the electronic structure of multi-parameter Hamiltonians $H^{(\boldsymbol k,\bf \lambda)}$ carrying a dependence on crystal momentum $\boldsymbol k$ and an additional periodic parameter $\bf\lambda$,…
We present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactions between these nanostructures and a non metallic surface…
We construct heteroclinic orbits for a strongly nonlocal integro-differential equation. Since the energy associated to the equation is infinite in such strongly nonlocal regime, the proof, based on variational methods, relies on a…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
The discovery of topological phases in condensed matter systems has changed the modern conception of phases of matter. The global nature of topological ordering makes these phases robust and hence promising for applications. However, the…