Related papers: Design of Orbital Based Molecular Dynamics Method
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
Bound states of two interacting particles moving on a lattice can exhibit remarkable features that are not captured by the underlying single-particle picture. Inspired by this phenomenon, we introduce a novel framework by which genuine…
We consider mechanically generated molecular braids composed of two molecules where long range interactions between them can be considered to be very weak. We describe a model that takes account of the thermal fluctuations of the braid,…
We propose a platform for observing and controlling the interactions between atomic ions and a quantum gas of polar molecules in the ultracold regime. This approach is based on the combination of several recently developed methods in two…
We present a parametrization within a simplified LCAO model (a type of Hueckel model) for the description of $\pi$ molecular orbitals in organic molecules containing $\pi$-bonds between carbon, nitrogen, or oxygen atoms with $sp^2$…
We present a coarse-grained C$\alpha$-based protein model that can be used to simulate structured, intrinsically disordered and partially disordered proteins. We use a Go-like potential for the structured parts and two different variants of…
We investigate the quantum dynamics of repulsively bound atom pairs in an optical lattice described by the periodic Bose-Hubbard model both analytically and numerically. In the strongly repulsive limit, we analytically study the dynamical…
Usage, manipulation, transport, delivery, and mixing of granular or particulate media, comprised of spherical or polyhedral particles, is commonly encountered in industrial sectors of construction (cement and rock fragments), pharmaceutics…
We investigate the qualitative characteristics of a test particle attracted to an irregular elongated body, modeled as a non-homogeneous straight segment with a variable linear density. By deriving the potential function in closed form, we…
Molecular machines described in this paper are meant to be such molecular systems that make use of conformational mobility (i.e. hindered rotation around chemical bonds and molecular construction deformations with formation and breakage of…
In this manuscript, we undertake an examination of a classical plasma deployed on two finite co-planar surfaces: a circular region $\Omega_{in}$ into an annular region $\Omega_{out}$ with a gap in between. It is studied both from the point…
We develop a new formalism to treat nuclear many-body systems using bare nucleon-nucleon interaction. It has become evident that the tensor interaction plays important role in nuclear many-body systems due to the role of the pion in…
Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics,…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
Shape had been intuitively recognized to play a dominant role in determining the global motion patterns of bio-molecular assemblies. However, it is not clear exactly how shape determines the motion patterns. What about the local…
Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic…
Ion-atom interactions are a comparatively recent field of research that has drawn considerable attention due to its applications in areas including quantum chemistry and quantum simulations. In first experiments, atomic ions and neutral…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…