Related papers: Analysis of PIN1 WW domain through a simple Statis…
Metadynamics is a powerful computational tool to obtain the free energy landscape of complex systems. The Monte Carlo algorithm has proven useful to calculate thermodynamic quantities associated with simplified models of proteins, and thus…
A mean-field plus pairing model for atomic nuclei in the Fe region was studied using a finite-temperature quantum Monte-Carlo method. We present results for thermodynamical quantities such as the internal energy and the specific heat. These…
A protein model with the pairwise interaction energies varying as local environment changes, i.e., including some kinds of collective effect between the contacts, is proposed. Lattice Monte Carlo simulations on the thermodynamical…
DNA hairpin molecules with periodic base sequences can be expected to exhibit a regular coarse-grained free energy landscape (FEL) as function of the number of open base pairs and applied mechanical force. Using a commonly employed model,…
We introduce an equivalent-circuit element based on the theory of interface pinning in random systems, to analyze the contribution of domain wall motion below the coercive field to the impedance of a ferroelectric, as a function of…
Probabilistic inference in the hybrid domain, i.e. inference over discrete-continuous domains, requires tackling two well known #P-hard problems 1)~weighted model counting (WMC) over discrete variables and 2)~integration over continuous…
We study the magnetic and thermodynamic properties of a spin-$1/2$ Ising system containing three layers, each of which is composed exclusively of one out of two possible types of atoms, \textbf{A} or \textbf{B}. The \textbf{A-A} and…
We applied a mean-field approach associated to Monte Carlo simulations in order to study the spin-1 ferromagnetic Blume-Capel model in the square and the linear lattice. This new technique, which we call MFT-MC, determines the molecular…
In this work, density functional computations and Monte Carlo simulations are performed to investigate structural, electronic, magnetic, and thermodynamic properties of Co/WS$_2$ junction, a semiconductor WS$_2$ monolayer covered by a…
We present a projector quantum Monte Carlo study of the topological properties of the valence-bond-solid ground state in the $J$-$Q_3$ spin model on the square lattice. The winding number is a topological number counting the number of…
Protein folding is an indispensable process for the majority of proteins after their synthesis from ribosomes in the cell. Most in vitro protein folding studies have focused on single-domain proteins. Hence, it is important to understand…
The unusual thermodynamic properties of the Ising antiferromagnet supplemented with a ferromagnetic, mean-field term are outlined. This simple model is inspired by more realistic models of spin-crossover materials. The phase diagram is…
In theoretical studies of two-dimensional (2D) systems, the Mermin-Wagner theorem prevents continuous symmetry breaking at any finite temperature, thus forbidding a Landau phase transition at a critical temperature $T_c$. The difficulty…
The low temperature dynamics of the two- and three-dimensional Ising spin glass model with Gaussian couplings is investigated via extensive Monte Carlo simulations. We find an algebraic decay of the remanent magnetization. For the…
We revisit the problem of the spin-Peierls instability in a one dimensional spin-1/2 chain coupled to phonons. The phonons are treated within the mean field approximation. We use bosonization techniques to describe the gapped spin chain and…
The four dimensional Gaussian random field Ising magnet is investigated numerically at zero temperature, using samples up to size $64^4$, to test scaling theories and to investigate the nature of domain walls and the thermodynamic limit. As…
The two-dimensional $\mathcal{N}=(2,2)$ Wess-Zumino (WZ) model with a cubic superpotential is numerically studied with a momentum-cutoff regularization that preserves supersymmetry. A numerical algorithm based on the Nicolai map is employed…
The ferromagnetic phase of Co$_3$Sn$_2$S$_2$ is widely considered to be a topological Weyl semimetal, with evidence for momentum-space monopoles of Berry curvature from transport and spectroscopic probes. As the bandstructure is highly…
The results of numerical simulation using a modified Monte Carlo method with a thermostat algorithm for a pseudospin model of orthonickelates are presented. Temperature phase diagrams are constructed for various degrees of filling and for…
We study the remanent domain configurations of rectangular permalloy antidot lattices over a range of lattice parameters. The influence of antidot diameter, antidot spacing, and the aspect ratio of the lattice on the remanent domain…