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We present results of a systematic Quantum-Monte-Carlo study for the single-band Hubbard model. Thereby we evaluated single-particle spectra (PES & IPES), two-particle spectra (spin & density correlation functions), and the dynamical…
The effective piezoelectric coefficients of twin walls in tetragonal ferroelectric are calculated in the framework of decoupling approximation and Landau-Ginzburg-Devonshire theory allowing for polarization gradient terms, electrostriction…
We examine a simple model for Pb(In$_{1/2}$Nb$_{1/2}$)O$_3$ (PIN), which includes both long-range dipole-dipole interaction and random local anisotropy. A improved algorithm optimized for long-range interaction has been applied for…
We use an auxiliary-field Monte Carlo (AFMC) method to calculate thermodynamic properties (spin susceptibility and heat capacity) of ultra-small metallic grains in the presence of pairing correlations. This method allows us to study the…
Understanding the mathematical properties of graphs underling biological systems could give hints on the evolutionary mechanisms behind these structures. In this article we perform a complete statistical analysis over thousands of graphs…
We investigate the magnetic properties of a range of low-dimensional ferromagnets using a combination of first-principles calculations and atomistic spin dynamics simulations. This approach allows us to evaluate the ground state and finite…
We resolve difficulties in training and sampling from a discrete generative model by learning a smoothed energy function, sampling from the smoothed data manifold with Langevin Markov chain Monte Carlo (MCMC), and projecting back to the…
In this study we evaluate, at full atomic detail, the folding processes of two small helical proteins, the B domain of protein A and the Villin headpiece. Folding kinetics are studied by performing a large number of ab initio Monte Carlo…
In the protein sequence space, natural proteins form clusters of families which are characterized by their unique native folds whereas the great majority of random polypeptides are neither clustered nor foldable to unique structures. Since…
We analyze the dynamical scaling behavior in a two-dimensional spin model with competing interactions after a quench to a striped phase. We measure the growth exponents studying the scaling of the interfaces and the scaling of the shrinking…
We investigate both analytically and numerically the ground-state and thermodynamic properties of the quantum mixed spin-1/2-1/2-1-1 chain described by the Hamiltonian $H=\sum_{\ell=1}^{N/4} (J_1\vecs_{4\ell-3}\cdot…
Iron sesquilayers grown at room temperature on W(110) exhibit a pronounced coercivity maximum near a coverage of 1.5 atomic monolayers. On lattices which faithfully reproduce the morphology of the real films, a kinetic Ising model is…
The HP model of protein folding, where the chain exists in a free medium, is investigated using a parallel Monte Carlo scheme based upon Wang-Landau sampling. Expanding on the work of Wust and Landau by introducing a lesser known replica…
Using the model system of ferroelectric domain walls, we explore the effects of long-range dipolar interactions and periodic ordering on the behavior of pinned elastic interfaces. In piezoresponse force microscopy studies of the…
We numerically study the wetting (adsorption) transition of a polymer chain on a disordered substrate in 1+1 dimension.Following the Poland-Scheraga model of DNA denaturation, we use a Fixman-Freire scheme for the entropy of loops. This…
We consider the Farey fraction spin chain, a one-dimensional model defined on (the matrices generating) the Farey fractions. We extend previous work on the thermodynamics of this model by introducing an external field $h$. From rigorous and…
With Monte Carlo methods, we investigate the relaxation dynamics of a domain wall in the two-dimensional random-field Ising model with a driving field. The short-time dynamic behavior at the depinning transition is carefully examined, and…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
The large amounts of data from molecular biology and neuroscience have lead to a renewed interest in the inverse Ising problem: how to reconstruct parameters of the Ising model (couplings between spins and external fields) from a number of…
A Monte Carlo method is given to compute the binding affinity of a ligand to a protein. The method involves extending configuration space by a discrete variable indicating whether the ligand is bound to the protein and a special Monte Carlo…