Related papers: Ab-Initio Simulation of Field Evaporation
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…
In this work we present an application of the lambda-phi^4 field theoretical model to the adsorption of atoms and molecules on metallic surfaces - the electrochemical deposition. The usual approach to this system consists in the…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
Electrodeposition is a fundamental process in electrochemistry, and has applications in numerous industries, such as corrosion protection, decorative finishing, energy storage, catalysis, and electronics. While there is a long history of…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
Ultrafast electronic dynamics are typically studied using pulsed lasers. We demonstrate a complementary experimental approach: quantum simulation of ultrafast dynamics using trapped ultracold atoms. Counter-intuitively, this technique…
Performing full-resolution atomistic simulations of nucleic acid folding has remained a challenge for biomolecular modeling. Understanding how nucleic acids fold and how they transition between different folded structures as they unfold and…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
The athermal quasistatic deformation method provides an elegant solution to overcome the limitation of short time spans in molecular simulations. It provides overdamped conditions, allowing for the extraction of purely structural responses…
The experimental realisation of large scale many-body systems has seen immense progress in recent years, rendering full tomography tools for state identification inefficient, especially for continuous systems. In order to work with these…
Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…
We use molecular dynamics simulations for a first principles-based effective Hamiltonian to calculate two important quantities characterizing the electrocaloric effect in BaTiO$_3$, the adiabatic temperature change $\Delta T$ and the…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
This work is concerned with the numerical simulation of ablation of geological materials using a millimetre wave source. To this end, a new mathematical model is developed for a thermal approach to the problem, allowing for large scale…
Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…
The primitive model describes ions by point charges with an additional hard-core interaction. In classical density-functional theory the mean-field electrostatic contribution can be obtained from the first order of a functional perturbation…