Related papers: Large scale quantum simulations: C_60 impacts on a…
L-shell ionisation and subsequent Coulomb explosion of fully deuterated methyl iodide, CD$_3$I, irradiated with hard x-rays has been examined by a time-of-flight multi-ion coincidence technique. The core vacancies relax efficiently by Auger…
A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
We propose a two-stage mechanism for the rotational surface disordering phase transition of a molecular crystal, as realized in C$_{60}$ fullerite. Our study, based on Monte Carlo simulations, uncovers the existence of a new intermediate…
Based on ab initi and density-functional theory calculations, an empirical potential is proposed to model the interaction between a fullerene molecule and many sodium atoms. This model predicts homogeneous coverage of C_60 below 8 Na atoms,…
We introduce an event-driven simulation scheme for overdamped dynamics of frictionless hard spheres subjected to external forces, neglecting hydrodynamic interactions. Our event-driven approach is based on an exact equation of motion which…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
Quantum simulation of interacting many-body spin systems is routinely performed with cold trapped ions, and systems with hundreds of spins have been studied in one and two dimensions. In the most common realizations of these platforms, spin…
In this article we present a new formulation and an associated algorithm for the simultaneous numerical simulation of multiple condensed phase explosives in direct contact with each other, which may also be confined by (or interacting with…
The dynamics of the C($^{3}$P) + O$_{2}$($^3\Sigma_{g}^{-}$) $\rightarrow$ CO($^{1}\Sigma^{+}$)+ O($^{1}$D) reaction on its electronic ground state is investigated by using time-dependent wave packet propagation (TDWP) and quasi-classical…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
Ion thruster is a revolution technology with potential applications in space mission but the thrusters operation lifetime is limited by the sputtering from thruster components. In this work, molecular dynamic simulations are performed to…
We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
Smalley and co-workers discovered that chemisorption reactivities of silicon clusters vary over three orders of magnitude as a function of cluster size. In particular, they found that \Si{33}, \Si{39}, and \Si{45} clusters are least…
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…
We develop a formalism for calculating probabilities for the outcomes of stellar dynamical interactions, based on results from $N$-body scattering experiments. We focus here on encounters involving up to six particles and calculate…
The S66 non-covalent interactions are studied through localized coupled-cluster methods and general LNO-CCSD(T)-based composite schemes. Very small RMS deviations (\leq 0.05 kcal/mol) for the low-cost composite approaches from the SILVER…
Molecular dynamic simulations are used to study the heating of a gold nanorod of 2624 atoms. We show that roughening of surface {110} facets leads to a shape transformation and structural rearrangement of surface and bulk atoms in the rod,…
The multiplet structure induced by the Coulomb interactions in C$_{60}^{n-}$ ($n = 1 - 12$) is analyzed. The partially ocuppied LUMO gives rise to a set of levels which fill a relatively wide band ( $\approx 2-3$ eV ). A large ($\sim 1$ eV)…