Related papers: Hybrid expansions for local structural relaxations
The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make…
Motivated by recent experiments on colloidal systems with competing attractive and repulsive interactions, we simulate a two-dimensional system of colloids with competing interactions that can undergo fragmentation. In the absence of any…
We study nonequilibrium dynamical properties of inhomogeneous systems, in particular at a free surface or at a defect plane. Thereby we consider nonconserved (model-A) dynamics of a system which is prepared in the high-temperature phase and…
We investigate the disordering of an initially phase-segregated binary alloy, due to a highly mobile defect which couples to an electric or gravitational field. Using both mean-field and Monte Carlo methods, we show that the late stages of…
An extended Hubbard model on a two-leg ladder is numerically studied by means of the quantum Monte Carlo techniques. The model we study has the nearest-neighbor interactions which are repulsive along chains and attractive for rungs. The…
We demonstrate that substantial progress can be achieved in the study of the phase structure of 4-dimensional compact QED by a joint use of hybrid Monte Carlo and multicanonical algorithms, through an efficient parallel implementation. This…
A quantitative first-principles description of complex substitutional materials like alloys is challenging due to the vast number of configurations and the high computational cost of solving the quantum-mechanical problem. Therefore,…
Motivated by recent experimental progress on various cluster Mott insulators, we study an extended Hubbard model on a breathing Kagom\'{e} lattice with a single electron orbital and $1/6$ electron filling. Two distinct types of cluster…
In this work, we investigate the fidelity of orbital optimization in variational Monte Carlo to improve diffusion Monte Carlo results on correlated magnetic systems, using CrSBr as a model system. We compare the performance of different…
For particles confined to two dimensions, any curvature of the surface affects the structural, kinetic and thermodynamic properties of the system. If the curvature is non-uniform, an even richer range of behaviours can emerge. Using a…
Hybrid studies allow investigators to simultaneously study an intervention effectiveness outcome and an implementation research outcome. In particular, type 2 hybrid studies support research that places equal importance on both outcomes…
An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals…
The growth of cooperatively rearranging regions was invoked long ago by Adam and Gibbs to explain the slowing down of glass-forming liquids. The lack of knowledge about the nature of the growing order, though, complicates the definition of…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
We investigate how the dynamics of a single chain influences the kinetics of early stage phase separation in a symmetric binary polymer mixture. We consider quenches from the disordered phase into the region of spinodal instability. On a…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
Many biological and physical systems exhibit behaviour at multiple spatial, temporal or population scales. Multiscale processes provide challenges when they are to be simulated using numerical techniques. While coarser methods such as…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
Spherical colloidal crystals (CCs) self-assemble on the interface between two liquids. These 2D structures unconventionally combine local hexagonal order and spherical geometry. Nowadays CCs are actively studied by altering their…
We study the half filled extended Hubbard model on a two-dimensional square lattice using cluster dynamical mean field theory on clusters of size 8-20. We show that the model exhibits metallic, Mott insulating, and charge ordered phases,…