Related papers: Symmetry-adapted modeling for molecules and crysta…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
A symmetry-based approach for describing shape-coexistence, is presented in the framework of the interacting boson model of nuclei. It involves a construction of a number-conserving Hamiltonian which preserves the dynamical symmetry of…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We apply a symmetry-adapted algebraic model to the vibrational excitations in D_3h and T_d molecules. A systematic procedure is used to establish the relation between the algebraic and configuration space formulations. In this way we have…
We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…
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…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
Models which allow an explicit application to structurally modulated substances are reviewed within the frame of a symmetry-based approach starting from discrete lattice theory. Focus is set on models formulated in terms of local variables…
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global…
Spin Hamiltonians, like the Heisenberg model, are used to describe magnetic properties of exchange-coupled molecules and solids. For finite clusters, physical quantities such as heat capacities, magnetic susceptibilities or…
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…
We propose a systematic method to generate a complete orthonormal basis set of multipole expansion for magnetic structures in arbitrary crystal structure. The key idea is the introduction of a virtual atomic cluster of a target crystal, on…
Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…
Modeling symmetry breaking is essential for understanding the fundamental changes in the behaviors and properties of physical systems, from microscopic particle interactions to macroscopic phenomena like fluid dynamics and cosmic…
Symmetry equations are obtained for the rigidity matrices associated with various forms of infinitesimal flexibility for an idealised bond-node crystal framework $\C$ in $\bR^d$. These equations are used to derive symmetry-adapted…
We develop an innovative technique for studying inhomogeneous phases with a spontaneous broken symmetry. The method relies on the knowledge of the exact form of the free energy in the homogeneous phase and on a specific gradient expansion…