相关论文: Evolutionary construction of formation energy conv…
Various variants of the well known Covariance Matrix Adaptation Evolution Strategy (CMA-ES) have been proposed recently, which improve the empirical performance of the original algorithm by structural modifications. However, in practice it…
Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with…
In the last two decades about a dozen methods were invented which derive, from a series of composite spectra over the orbit, the spectra of individual components in binary and multiple systems. Reconstructed spectra can then be analyzed…
The evolutionary calculations for population I stars with masses on the main sequence 5 M_\odot <= M_0 <= 6.1 M_\odot and initial fractional abundances of helium Y_0=0.28 and heavier elements Z_0=0.02 were carried out to the stage of…
We discuss models of the modulational instability in a cold exciton system in coupled quantum wells. One mechanism involves exciton formation in a photoexcited electron-hole system in the presence of stimulated binding processes which build…
Methane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but not quite cubic symmetry. Furthermore, although non-polar…
Evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH$_4$, MgH$_{12}$ and MgH$_{16}$ are found to be…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
Massive binary evolution models are needed to predict massive star populations in star forming galaxies, the supernova diversity, and the number and properties of gravitational wave sources. Such models are often computed using so called…
Ship design is a complex design process that may take a team of naval architects many years to complete. Improving the ship design process can lead to significant cost savings, while still delivering high-quality designs to customers. A new…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
Structure-preserving approaches to dynamics discovery have demonstrated great potential for modeling physical systems due to their use of strong inductive biases, which enforce key features such as conservation laws and dissipative…
We present stellar evolution models for 0.5 - 1.2 \Msol at scaled metallicities of 0.1 - 1.5 Z\sol and O/Fe values of 0.44 - 2.28 O/Fe\sol. The time dependent evolution of habitable zone boundaries are calculated for each stellar evolution…
A new model for the intermediate compound of the hydrogen evolution reaction (HER) is proposed, for the electrochemical reduction of hydrogen in the presence of bisulfate on platinum(111). The formation of this compound, a regular 2…
Satellites of asteroids have been discovered in nearly every known small body population, and a remarkable aspect of the known satellites is the diversity of their properties. They tell a story of vast differences in formation and evolution…
We summarize the results of recent theoretical work on the dynamical evolution of globular clusters containing primordial binaries. Even a very small initial binary fraction (e.g., 10%) can play a key role in supporting a cluster against…
In the search for novel intermetallic ternary alloys, much of the effort goes into performing a large number of ab-initio calculations covering a wide range of compositions and structures. These are essential to build a reliable convex hull…
Hydrogen's growing role in the transition towards climate-neutral energy systems necessitates structured modeling frameworks. Existing gas network models, largely developed for natural gas, fail to capture hydrogen systems distinct…
We present a detailed study of the geometry, structure and energetics of carbon nanotube caps. We show that the structure of a cap uniquely determines the chirality of the nanotube that can be attached to it. The structure of the cap is…