相关论文: Beyond Born-Mayer: Improved models for short-range…

Recent electronic transport experiments using metallic contacts attached to proteins identified some 'stylized facts' which contradict conventional wisdom that increasing either the spatial distance between the electrodes or the temperature…

Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…

Numerous experimental and theoretical studies have established that intramolecular vibrational energy redistribution (IVR) in isolated molecules has a heirarchical tier structure. The tier structure implies strong correlations between the…

Emission of high energy gamma rays via the non-linear inverse Compton scattering process (ICS) in interactions of ultra-intense laser pulses with thin solid foils is studied using particle-in-cell simulations. It is shown that the angular…

In this work, a novel synthetic iteration scheme (SIS) is developed for the LBE to find solutions to Kramer's problem accurately and efficiently: the velocity distribution function is first solved by the conventional iterative scheme, then…

We propose a general coarse-graining method to derive a continuity equation that describes any dissipative system of repulsive particles interacting through short-ranged potentials. In our approach, the effect of particle-particle…

The equation of state and, more generally, the thermodynamics of the Lennard-Jones fluid have long served as a benchmark problem in the statistical theory of fluids. Among available theoretical approaches, first-order perturbation theory…

To the present day, the Beenakker-Mazur (BM) method is the most comprehensive statistical physics approach to the calculation of short-time transport properties of colloidal suspensions. A revised version of the BM method with an improved…

A system of interacting Brownian particles subject to short-range repulsive potentials is considered. A continuum description in the form of a nonlinear diffusion equation is derived systematically in the dilute limit using the method of…

One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…

We introduce a direct Boltzmann inversion method to infer the interaction potential in particle systems using as input particle configurations generated at an arbitrary state point of the system. Unlike iterative Boltzmann inversion, the…

The Born-Infeld equation in the plane is usefully captured in complex language. The general exact solution can be written as a combination of holomorphic and anti-holomorphic functions. However, this solution only expresses the potential in…

This paper concerns the theory of non-recollisional ionization or detachment of atoms or ions by intense few-cycle pulses. It is shown that in certain conditions of pulse duration, peak intensity and carrier-envelope phase, the ionization…

We compare three model-free numerical methods for inverting structural data to obtain interaction potentials, namely iterative Boltzmann inversion (IBI), test-particle insertion (TPI), and a machine-learning (ML) approach called ActiveNet.…

Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…

Abstract interior-boundary conditions (IBC's) allow for the direct description of the domain and the action of Hamiltonians for a certain class of ultraviolet-divergent models in Quantum Field Theory. The method was recently applied to…

The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials science. Bottlenecks include computational feasibility,…

The magnetic force theorem provides convenient ways to study exchange interactions in magnetic systems. However, it is well known that short range interactions in itinerant magnetic systems are poorly described with the conventional use of…

We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of…

This lecture note reviews recently proposed sparse-modeling approaches for efficient ab initio many-body calculations based on the data compression of Green's functions. The sparse-modeling techniques are based on a compact orthogonal…