相关论文: An Initial Exploration of Bayesian Model Calibrati…

We present a new sink particle algorithm developed for the Adaptive Mesh Refinement code RAMSES. Our main addition is the use of a clump finder to identify density peaks and their associated regions (the peak patches). This allows us to…

Controlling the properties of organic/inorganic materials requires detailed knowledge of their molecular adsorption geometries. This is often unattainable, even with current state-of-the-art tools. Visualizing the structure of complex…

Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…

We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…

We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both involve the specific adsorption of small…

We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…

Aims: ARCiS, a novel code for the analysis of exoplanet transmission and emission spectra is presented. The aim of the modelling framework is to provide a tool able to link observations to physical models of exoplanet atmospheres. Methods:…

High-energy Li-Be-B nuclei in cosmic rays are being measured with unprecedent accuracy by the AMS experiment. These data bring valuable information to the cosmic ray propagation physics. In particular, combined measurements of B/C and Be/B…

Finite temperature calculations, based on ab initio molecular dynamics (AIMD) simulations, are a powerful tool able to predict material properties that cannot be deduced from ground state calculations. However, the high computational cost…

Imaging the structure of molecules in transient excited states remains a challenge due to the extreme requirements for spatial and temporal resolution. Ultrafast electron diffraction from aligned molecules (UEDAM) provides atomic resolution…

In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and…

Detection of millikelvin-level signals from the 'Cosmic Dawn' requires an unprecedented level of sensitivity and systematic calibration. We report the theory behind a novel calibration algorithm developed from the formalism introduced by…

Bayesian analysis has become an indispensable tool across many different cosmological fields including the study of gravitational waves, the Cosmic Microwave Background and the 21-cm signal from the Cosmic Dawn among other phenomena. The…

The ACES (Atomic Clock Ensemble in Space) mission is an ESA - CNES project with the aim of setting up onboard the International Space Station (ISS) several highly stable atomic clocks with a microwave communication link (MWL). The…

Fundamental atomic parameters, such as oscillator strengths, play a key role in modelling and understanding the chemical composition of stars in the universe. Despite the significant work underway to produce these parameters for many…

ALICE (A Large Ion Collider Experiment) studies the Quark-Gluon Plasma (QGP): a deconfined state of matter obtained in ultra-relativistic heavy-ion collisions. One of the probes for QGP study are quarkonia and open heavy flavour, of which…

A novel atomistic-continuum method (ACM) based on finite element method (FEM) is proposed to numerically simulate the nano-scaled Poisson's ratio and Young's modulus effect of Lithium (Li) body-centered cubic (BCC) structure. The potential…

The Atmospheric Chemistry Suite (ACS) onboard the ExoMars Trace Gas Orbiter (TGO) monitors the Martian atmosphere through different spectral intervals in the infrared light. We present a retrieval algorithm tailored to the analysis of…

Approximate Bayes Computations (ABC) are used for parameter inference when the likelihood function of the model is expensive to evaluate but relatively cheap to sample from. In particle ABC, an ensemble of particles in the product space of…