Related papers: Network structure and dynamics of hydrogenated amo…
Liquids are in thermal equilibrium and have a non-zero static structure factor S(Q->0) = [<N^2>-<N>^2]/<N> = rho*k_B*T*Chi_T where rho is the number density, T is the temperature, Q is the scattering vector and Chi_T is the isothermal…
We propose a method to simulate a-Si and a-Si:H using an ab initio approach based on the Harris functional and thermally amorphisized periodically continued cells with at least 64 atoms, and calculate their radial distribution functions.…
I discuss the properties of electron states in amorphous Si based on large scale calculations with realistic several thousand atom models. A relatively simple model for the localized to extended (Anderson) transition is reviewed. Then, the…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
Many organisms have an elastic skeleton that consists of a closed shell of epithelial cells that is filled with fluid, and can actively regulate both elastic forces in the shell and hydrostatic pressure inside it. In this work we introduce…
Recently, the prospects for amorphous phases of graphene (a-G) have been explored computationally. Initial models were flat, and contained odd-member rings, while maintaining three-fold coordination and sp2 bonding. Upon relaxation,…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
The challenge of simulating many-body models with analogue physical systems requires both experimental precision and very low operational temperatures. Atomically precise placement of dopants in Si permits the construction of nanowires by…
We study the dynamics of elastic interfaces-membranes-immersed in thermally excited fluids. The work contains three components: the development of a numerical method, a purely theoretical approach, and numerical simulation. In developing a…
Using a combination of quantum and classical computational approaches, we model the electronic structure in amorphous silicon in order gain understanding of the microscopic atomic configurations responsible for light induced degradation of…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
We present a nonequilibrium strong-coupling approach to inhomogeneous systems of ultracold atoms in optical lattices. We demonstrate its application to the Mott-insulating phase of a two-dimensional Fermi-Hubbard model in the presence of a…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
Quantum lattice systems are rigorously studied at low temperatures. When the Hamiltonian of the system consists of a potential (diagonal) term and a - small - off-diagonal matrix containing typically quantum effects, such as a hopping…
The effect of thermal fluctuations in Josephson junctions is usually analysed using the Ambegaokar-Halperin (AH) theory in the context of thermal activation. "Enhanced" fluctuations, demonstrated by broadening of current-voltage…
We analyze the structure of the energy landscape of a well-relaxed 1000-atom model of amorphous silicon using the activation-relaxation technique (ART nouveau). Generating more than 40,000 events starting from a single minimum, we find that…
We have investigated the response of amorphous silicon (a-Si), in particular crystallization, to external mechanical shear deformations using classical molecular dynamics (MD) simulations and the empirical Environment Dependent Inter-atomic…
We report an unconventional temperature dependence of the resistivity in several strongly correlated systems approaching a localized to itinerant electronic transition from the itinerant electron side. The observed resistivity, proportioanl…