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Planned wide-field weak lensing surveys are expected to reduce the statistical errors on the shear field to unprecedented levels. In contrast, systematic errors like those induced by the convolution with the point spread function (PSF) will…
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such…
In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at $500\,\text{bar}$, at one point of the univariant two-phase coexistence line of the THF hydrate, by molecular dynamics simulation. The Mold…
The need to approximate functions is ubiquitous in science, either due to empirical constraints or high computational cost of accessing the function. In high-energy physics, the precise computation of the scattering cross-section of a…
Only a few numerical methods can treat boundary value problems on polygonal and polyhedral meshes. The BEM-based Finite Element Method is one of the new discretization strategies, which make use of and benefits from the flexibility of these…
We present an improved method for determining guess structures for transition state searches by incorporating internal coordinates interpolation into the freezing string method (FSM). We test our method on over 40 reactions across 3…
The essentially non-oscillatory (ENO) method is an efficient high order numerical method for solving hyperbolic conservation laws designed to reduce the Gibbs oscillations, if existent, by adaptively choosing the local stencil for the…
We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics (MD) simulations. To this end we adopt and modify existing approaches to calculate…
We examine the merits of using a family of polynomials that are orthogonal with respect to a non-classical weight function to discretize the speed variable in continuum kinetic calculations. We consider a model one-dimensional partial…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
We introduce a robust optimization method for flip-free distortion energies used, for example, in parametrization, deformation, and volume correspondence. This method can minimize a variety of distortion energies, such as the symmetric…
There are many methods for image enhancement. Image inpainting is one of them which could be used in reconstruction and restoration of scratch images or editing images by adding or removing objects. According to its application, different…
Using elementary methods, we define and derive a particular weighted average of the trapezoidal and composite trapezoidal rules and show that this approximation, as well as its composite, is straightforward in computation. This…
We present a functional interpolation approach within the auxiliary master equation framework to efficiently and accurately solve correlated impurity problems in nonequilibrium dynamical mean-field theory (DMFT). By leveraging a near-exact…
Meshfree methods, including the reproducing kernel particle method (RKPM), have been widely used within the computational mechanics community to model physical phenomena in materials undergoing large deformations or extreme topology…
Purpose - This paper presents a first step toward developing a comprehensive methodology for fully resolved numerical simulations of fusion deposition modeling. Design/methodology/approach - A front-tracking/finite volume method previously…
We study the problem of space and time efficient evaluation of a nonparametric estimator that approximates an unknown density. In the regime where consistent estimation is possible, we use a piecewise multivariate polynomial interpolation…
Polymers confined to a narrow channel are subject to strong entropic forces that tend to drive the molecules apart. In this study, we use Monte Carlo computer simulations to study the segregation behavior of two flexible hard-sphere…