Related papers: An introduction to classical molecular dynamics si…
Biochars have been attracting renewed attention as economical and environmentally friendly carbon sequestration materials with a diverse range of applications. However, experimental developments may be limited by the lack of molecular-level…
It is often difficult to quantitatively determine if a new molecular simulation algorithm or software properly implements sampling of the desired thermodynamic ensemble. We present some simple statistical analysis procedures to allow…
Semi-classical approaches approximate fully quantum descriptions with partially classical ones. Here we use a toy model to highlight the failings of the standard mean-field semi-classical approach, and show how including environmental…
Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…
We study the classical dynamics of a quasiperiodic kicked rotor, whose quantum counterpart is known to be an equivalent of the 3D Anderson model. Using this correspondence allowed for a recent experimental observation of the Anderson…
Recent progress in the development of quantum technologies has enabled the direct investigation of dynamics of increasingly complex quantum many-body systems. This motivates the study of the complexity of classical algorithms for this…
Small-angle X-ray or neutron scattering (SAXS/SANS/SAS) is widely used to obtain structural information on biomolecules or soft-matter complexes in solution. Deriving a molecular interpretation of the scattering signals requires methods for…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C$_{60}$ fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on…
We use molecular dynamic to simulate the directional growth of binary mixtures. our results compare very well with analitical and experimental results. This opens up the possibility to probe growth situations which are difficult to reach…
Many quantitative approaches to the dynamical scrambling of information in quantum systems involve the study of out-of-time-ordered correlators (OTOCs). In this paper, we introduce an algebraic OTOC ($\mathcal{A}$-OTOC) that allows us to…
The generation of entanglement produced by a local potential interaction in a bipartite system is investigated. The degree of entanglement is contrasted with the underlying classical dynamics for a Rydberg molecule (a charged particle…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We…
A version of scattering theory that was developed many years ago to treat nuclear scattering processes, has provided a powerful tool to study universality in scattering processes involving open quantum systems with underlying classically…
Complex systems are often decomposed into modular subsystems for engineering tractability. Although various equation based white-box modeling techniques make use of such structure, learning based methods have yet to incorporate these ideas…
Quantum simulation is known to be capable of simulating certain dynamical systems in continuous time -- Schrodinger's equations being the most direct and well-known -- more efficiently than classical simulation. Any linear dynamical system…
Stochastic evolution underpins several approaches to the dynamics of open quantum systems, such as random modulation of Hamiltonian parameters, the stochastic Schrodinger equation (SSE), and the stochastic Liouville equation (SLE). These…
Many components that are employed in quantum information and communication systems are well known photonic devices encountered in standard optical fiber communication systems, such as optical beamsplitters, waveguide couplers and junctions,…
The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of…