Related papers: Classical and ab initio molecular dynamic simulati…
We construct initial configurations for the scattering between kinks with long-range tails. For this purpose, we exploit kink solutions in the presence of Bogomol'nyi-Prasad-Sommerfield (BPS)-preserving impurities. This approach offers a…
Cortical surface fMRI (cs-fMRI) has recently grown in popularity versus traditional volumetric fMRI, as it allows for more meaningful spatial smoothing and is more compatible with the common assumptions of isotropy and stationarity in…
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential…
Even simplified models of quantum many-body systems can be difficult to analyse. However, taking inspiration from the foundations of physics, one may wonder whether there are practical advantages to constructing alternative beyond-quantum…
Understanding the behaviour of biological systems requires a complex setting of in vitro and in vivo experiments, which attracts high costs in terms of time and resources. The use of mathematical models allows researchers to perform…
Recently, many methods have been proposed for face reconstruction from multiple images, most of which involve fundamental principles of Shape from Shading and Structure from motion. However, a majority of the methods just generate discrete…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
We provided a concise and self-contained introduction to molecular dynamics (MD) simulation, which involves a body of fundamentals needed for all MD users. The associated computer code, simulating a gas of classical particles interacting…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
We investigate a prominent vibrational feature in amorphous silica, the so-called boson peak, by means of molecular dynamics computer simulations. The dynamic structure factor S(q,nu) in the liquid, as well as in the glass state, scales…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We study the self-assembly on a spherical surface of a model for a binary mixture of amphiphilic dimers in the presence of guest particles via Monte Carlo (MC) computer simulation. All particles have a hard core, but one monomer of the…
1. Introduction 2. Molecular dynamics simulation of amorphous carbon structures 3. Atomistic simulation of the bombardment process during the BEN phase of diamond CVD 4. Growth of amorphous silicon 5. One-dimensional hopping in disordered…
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…
Variational methods offer a highly promising route to exploiting quantum computers for chemistry tasks. Here we employ methods described in a sister paper to the present report, entitled ab initio machine synthesis of quantum circuits, in…
The multidimensional topography of the collective potential energy function of a so-called strong glass former (silica) is analyzed by means of classical molecular dynamics calculations. Features qualitatively similar to those of fragile…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
Design of robots at the small scale is a trial-and-error based process, which is costly and time-consuming. There are no good dynamic simulation tools to predict the motion or performance of a microrobot as it moves against a substrate. At…
Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…