Related papers: How close are the classical two-body potentials to…
Accurate and efficient theoretical techniques for describing ionic fluids are highly desirable for many applications across the physical, biological and materials sciences. With a rigorous statistical mechanical foundation, classical…
We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional…
The plasticity of amorphous solids undergoing shear is characterized by quasi-localized rearrangements of particles. While many models of plasticity exist, the precise relationship between plastic dynamics and the structure of a particle's…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…
Even simplified models of quantum many-body systems can be difficult to analyse. However, taking inspiration from the foundations of physics, one may wonder whether there are practical advantages to constructing alternative beyond-quantum…
This work presents an elegant formalism to model the evolution of the full two rigid body problem. The equations of motion, given in a Cartesian coordinate system, are expressed in terms of spherical harmonics and Wigner D-matrices. The…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
Bounded potentials are good models to represent the effective two-body interaction in some colloidal systems, such as dilute solutions of polymer chains in good solvents. The simplest bounded potential is that of penetrable spheres, which…
A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantitative insights, is among the most ardent…
Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…
We present a method for calculating ab initio interatomic forces which scales quadratically with the size of the system and provides a physically transparent representation of the force in terms of the spatial variation of the electronic…
Spatial profiles of the pressure have been measured in atomic Fermi gases with primarily 2D kinematics. The in-plane motion of the particles is confined by a gaussian-shape potential. The two-component deeply-degenerate Fermi gases are…
We consider the problem of learning an interpretable potential energy function from a Hamiltonian system's trajectories. We address this problem for classical, separable Hamiltonian systems. Our approach first constructs a neural network…
Amorphous solids under mechanical strains are prone to plastic responses. Recent work showed that in amorphous granular system these plastic events, that are typically quadrupolar in nature, can screen the elastic response. When the density…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
The reconfiguration of soft, deformable particles upon adsorption at the interface between two fluids underpins many aspects of their dynamics and interactions, ultimately controlling the macroscopic properties of particle monolayers of…
We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is…
An algebraic approach is formulated in the harmonic approximation to describe a dynamics of two-fermion systems, confined in three-dimensional axially symmetric parabolic potential, in an external magnetic field. The fermion interaction is…
Very recently the Wood-Saxon (WS) type interaction in the single-folding potential approach are constructed to simulate the $ \phi{\text -}\alpha $ potentials. One set of the $ \phi{\text -}\alpha $ potentials are based on the first…