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We introduce a Monte-Carlo method that allows for the simulation of a polymeric phase containing a weak polyelectrolyte, which is coupled to a reservoir at a fixed pH, salt concentration and total concentration of a weak polyprotic acid.…
We have analyzed the magnetic interactions of a five orbital model for iron superconductors treated both within Hartree-Fock and Heisenberg approximations. We have found that the exchange constants depend non-trivially on the Fe-As-Fe angle…
We present the results of Monte Carlo simulations of the magnetic properties of a model for a single nanoparticle consisting in a ferromagnetic core surrounded by an antiferromagnetic shell. The simulations of hysteresis loops after cooling…
The synthesis of transition metal heterostructures is currently one of the most vivid fields in the design of novel functional materials. In this paper we propose a simple scheme to predict \emph{band alignment }and \emph{charge transfer}…
Soft X-ray emission from neutron stars affords powerful diagnostic tools for uncovering their surface and interior properties, as well as their geometric configurations. In the atmospheres of neutron stars, the presence of magnetic fields…
By means of detailed Monte Carlo (MC) simulations, we have presented dynamic phase transition (DPT) properties of ferromagnetic thin-films. Thermal variations of surface, bulk and total dynamical order parameters (DOP) for a film and total…
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…
We study the interaction between heterogeneously charged surfaces in an electrolyte solution by employing classical Density Functional Theory (cDFT) and Monte Carlo simulations. We observe a consistent behavior between cDFT and Monte Carlo…
Monte Carlo algorithms are frequently used in atomistic simulations, including for computation of magnetic parameter temperature dependences in multiscale simulations. Even though parallelization strategies for Monte Carlo simulations of…
Reports of emergent conductivity, superconductivity, and magnetism at oxide interfaces have helped to fuel intense interest in their rich physics and technological potential. Here we employ magnetic force microscopy to search for…
We discuss the recently proposed multicanonical multigrid Monte Carlo method and apply it to the scalar $\phi^4$-model on a square lattice. To investigate the performance of the new algorithm at the field-driven first-order phase…
Interfacing magnetism with superconductivity gives rise to a wonderful playground for intertwining key degrees of freedom: Cooper pairs, spin, charge, and spin-orbit interaction, from which emerge a wealth of exciting phenomena, fundamental…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
We explore correlated electron states in harmonically confined few-electron quantum dots in an external magnetic field by the path-integral Monte Carlo method for a wide range of the field and the Coulomb interaction strength. Using the…
The field induced switching of conductance in the charge ordered half-doped manganites is controlled by the combination of metastability, an inhomogeneous high field state, and cation disorder. We study this non-equilibrium problem via real…
Distribution of a two component electrolyte mixture between the model adsorbent and a bulk aqueous electrolyte solution was studied using the replica Ornstein-Zernike theory and the grand canonical Monte Carlo method. The electrolyte…
Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsorbates, and electrolyte. Predicting stable surface structures…
Actinides are of great interest in astrophysics and technology applications since they can fission. However, the microscopic calculation of their statistical properties in the presence of correlations poses a major theoretical challenge.…
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…
Twisted oxide membranes represent a promising platform for exploring moire physics and emergent quantum phenomena. However, the presence of amorphous interfacial dead layers in conventional oxide heterostructures impedes coherent coupling…