Related papers: Screened empirical bond-order potentials for Si-C
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Structural defects are ubiquitous in condensed matter, and not always a nuisance. For example, they underlie phenomena such as Anderson localization and hyperuniformity, and they are now being exploited to engineer novel materials. Here, we…
The multifractal properties of the Edwards-Anderson order parameter of the short-range Ising spin glass model on d=3 diamond hierarchical lattices is studied via an exact recursion procedure. The profiles of the local order parameter are…
Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
We provide a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves. By considering multiple structures of the same material, it is possible for the first time…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
The present study of small molecules containing silicon has been motivated by (a) the considerable interest being shown currently in the kinetics and reactivity of such molecules, and (b) the biotechnological potential of silicon-derivate…
Electron-electron interactions generally reduce the low temperature resistivity due to the screening of the impurity potential by the electron gas. In the weak-coupling limit, the magnitude of this screening effect is determined by the…
First-principles calculations based on Density functional theory (DFT) and Heyd, Scuseria and Ernzerhof (HSE) adopt PBE approximation-a new version of the generalized gradient approximation (GGA). It has studied lattice parameter,…
The mechanical response of amorphous solids to external strains is riddled with plastic events that create topological charges in the resulting displacement field. It was recently shown that the latter leads to screening phenomena that are…
Mechanical interactions between rigid rings and flexible cables find broad application in both daily life (hanging clothes) and engineering systems (closing a tether-net). A reduced-order method for the dynamic analysis of sliding rings on…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
In recent years we have been able to gather large amounts of genomic data at a fast rate, creating situations where the number of variables greatly exceeds the number of observations. In these situations, most models that can handle a…
A new parameter set has been derived for FeSi using the Albe-Erhart-type bond order potential (BOP) and the PONTIFIX code for fitting the parameters on a large training set of various polymorphs. Ab initio calculations are also carried out…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
We introduce a real-space approach to understand the relationship between optical absorption and crystal structure. We apply this approach to alternative phases of silicon, with a focus on the Si$_{20}$ crystal phase as a case study. We…
The energies of the alkali exchange reactions are computed from density functional calculations for a series of alkali silicate minerals. First-principles calculations are compared against (1) experiment; (2) thermodynamic models; (3)…
We argue that several potentials proposed recently for the analysis of the vibrational-rotational spectra of diatomic molecules and their thermodynamic properties exhibit a flaw. One can easily show that the parameters $D_e $ and $r_e$ in…