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Discovering interaction effects on a response of interest is a fundamental problem faced in biology, medicine, economics, and many other scientific disciplines. In theory, Bayesian methods for discovering pairwise interactions enjoy many…
We introduced some contact potentials that can be written as a linear combination of the Dirac delta and its first derivative, the $\delta$-$\delta'$ interaction. After a simple general presentation in one dimension, we briefly discuss a…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not correspond to physical observables, there…
Multiscale correlation functions in high Reynolds number experimental turbulence and synthetic signals are investigated. Fusion Rules predictions as they arise from multiplicative, almost uncorrelated, random processes for the energy…
The properties of supercritical fluids are dictated by intermolecular interactions that involve two or more molecules. Such intermolecular interactions were described via intermolecular potentials in historical supercritical combustion…
Computing momentum-dependent susceptibilities in the dynamical mean-field theory (DMFT) requires solving the Bethe-Salpeter equation, which demands large computational cost. Exploiting the strong-coupling feature of local fluctuations, we…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
Some power series representations of the modified Bessel functions (McDonald functions $K_{\alpha}$) are derived using the relatively little known formalism of fractional derivatives. The resulting summation formulae are believed to be new.
Atomistic simulations of the experimental W L$_3$-edge extended X-ray absorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performed using classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods. The MD-EXAFS…
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…
We present a new class of non-adiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak…
We derive an analytical expression for the effective force between a pair of macrospheres immersed in a sea of microspheres, in the case where the interaction between the two unlike species is assumed to be a square well or a square…
A unified and fully relativistic treatment of the interaction of the electric and magnetic dipole moments of a particle with the electromagnetic field is given. New forces on the particle due to the combined effect of electric and magnetic…
We present a new method to renormalize stochastic differential equations subjected to multiplicative noise. The method is based on the widely used concept of effective potential in high energy physics, and has already been successfully…
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from…
Simulations of colloidal suspensions consisting of mesoscopic particles and smaller species such as ions or depletants are computationally challenging as different length and time scales are involved. Here, we introduce a machine learning…
Recently, we have proposed a new diffusive representation for fractional derivatives and, based on this representation, suggested an algorithm for their numerical computation. From the construction of the algorithm, it is immediately…
The approximate computation of all gravitational forces between $N$ interacting particles via the fast multipole method (FMM) can be made as accurate as direct summation, but requires less than $\mathcal{O}(N)$ operations. FMM groups…
Mixed-moment models, introduced before for one space dimension, are a modification of the method of moments applied to a (linear) kinetic equation, by choosing mixtures of different partial moments. They are well-suited to handle such…