Related papers: New angles on standard force fields: towards a gen…
Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
We perform simulations and experiments on an oscillating atomic force microscope cantilever approaching a surface, where the intermodulation response of the cantilever driven with two pure harmonic tones is investigated. In the simulations,…
The anisotropic phase-field crystal model recently proposed and used by Prieler et al. [J. Phys.: Condens. Matter 21, 464110 (2009)] is derived from microscopic density functional theory for anisotropic particles with fixed orientation.…
Over the past decades, molecular dynamics (MD) simulations of biomolecules have become a mainstream biophysics technique. As the length and time scales amenable to the MD method increase, shortcomings of the empirical force fields---which…
Anisotropy is a fundamental property of particle interactions. It occupies a central role in cold and ultra-cold molecular processes, where long range forces have been found to significantly depend on orientation in ultra-cold polar…
A mean field model is presented for the configuration dependent effective demagnetizing and anisotropy fields in assemblies of exchange decoupled magnetic particles of arbitrary shape which are expressed in terms of the demagnetizing…
The atomic force microscope (AFM) is a versatile, high-resolution tool used to characterize the topography and material properties of a large variety of specimens at nano-scale. The interaction of the micro-cantilever tip with the specimen…
Highly anisotropic interfaces play an important role in the development of material microstructure. Using the diffusive atomistic phase-field crystal (PFC) formalism, we determine the capability of the model to quantitatively describe these…
This series of papers has two broader aims: 1) Construct a theory for multi-partite open quantum systems comprising several layers of structure with self-consistent back-actions. Develop the graded influence action formalism…
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…
Modern machine learning force fields (ML-FF) are able to yield energy and force predictions at the accuracy of high-level $ab~initio$ methods, but at a much lower computational cost. On the other hand, classical molecular mechanics force…
These lecture notes are addressed to PhD student and/or researchers who want a general overview of microscopic approaches based on mean-field and applied to nuclear dynamics. Our goal is to provide a good description of low energy heavy-ion…
Molecule inverse folding has been a long-standing challenge in chemistry and biology, with the potential to revolutionize drug discovery and material science. Despite specified models have been proposed for different small- or…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
Atomically-resolved imaging and force measurements using the atomic force microscope (AFM) are performed most commonly in a frequency-modulation (FM) mode. This has led to spectacular results, including direct observation of the atomic…
To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…
The quantum phase transition in an atom-molecule conversion system with atomic hopping between different hyperfine states is studied. In mean field approximation, we give the phase diagram whose phase boundary only depends on the atomic…
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…
Molecular dynamics (MD) simulations are essential tools for unraveling atomistic insights into the structure and dynamics of condensed-phase systems. However, the universal and accurate prediction of macroscopic properties from ab initio…