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We compare predictions of cooled masses and cooling rates from three stripped-down Semi-Analytic Models (SAMs) of galaxy formation with the results of N-body+SPH simulations with gas particle mass of 3.9x10^6 Msun, where radiative cooling…
Condensation of a liquid droplet from a supersaturated vapour phase is initiated by a prototypical nucleation event. As such it is challenging to compute its rate from atomistic molecular dynamics simulations. In fact at realistic…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…
In simulations of aqueous systems it is common to freeze the bond vibration and angle bending modes in water to allow for a longer time-step $\delta t$ for integrating the equations of motion. Thus $\delta t = 2$ fs is often used in…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We have performed a series of N-body/hydrodynamical (TreeSPH) simulations of clusters and groups of galaxies, selected from cosmological N-body simulations within a $\Lambda$CDM framework: these objects have been re-simulated at higher…
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of…
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
Results from a large sample of hydrodynamical/N-body simulations of galaxy clusters in a LCDM cosmology are used to simulate cluster X-ray observations as expected from Chandra observations. The physical modeling of the gas includes…
A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…
The equations of the temperature-accelerated molecular dynamics (TAMD) method for the calculations of free energies and partition functions are analyzed. Specifically, the exponential convergence of the law of these stochastic processes is…
Dielectric relaxation measurements on supercooled triphenyl phosphite show that at low temperatures time-temperature superposition (TTS) is accurately obeyed for the primary (alpha) relaxation process. Measurements on 6 other molecular…
We present results on the X-ray properties of clusters and groups of galaxies, extracted from a large hydrodynamical simulation. We used the GADGET code to simulate a LambdaCDM model within a box of 192 Mpc/h on a side, with 480^3 dark…
The integration time step is a critical determinant of performance in molecular dynamics simulations, governing the trade-off between speed and fidelity. Although 2 fs remains the standard in atomistic biomolecular simulations, the push for…
A new simulated tempering method, which is referred to as simulated tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…