Related papers: The modified quasichemical model in the Distinguis…
Multi-frequency forcing of systems undergoing a Hopf bifurcation to spatially homogeneous oscillations is investigated using a complex Ginzburg-Landau equation that systematically captures weak forcing functions that simultaneously hit the…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
Modeling contact mechanics with high contrast coefficients presents significant mathematical and computational challenges, especially in achieving strongly symmetric stress approximations for mixed formulations. Due to the inherent…
We study some classical integrable systems naturally associated with multiplicative quiver varieties for the (extended) cyclic quiver with $m$ vertices. The phase space of our integrable systems is obtained by quasi-Hamiltonian reduction…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
The interaction between two particles with shape or interaction anisotropy can be modeled using a pairwise potential energy function that depends on their relative position and orientation; however, this function is often challenging to…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
In this work, we will study a numerical method that allows finding an approximation of the exact solution for a in-situ combustion model using the nonlinear mixed complementary method, which is a variation of the Newtons method for solving…
Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (continuous) conditions like temperature and concentration. On…
In this paper we suggest a moment matching method for quadratic-bilinear dynamical systems. Most system-theoretic reduction methods for nonlinear systems rely on multivariate frequency representations. Our approach instead uses univariate…
We formulate an Alternating Direction Method of Mul-tipliers (ADMM) that systematically distributes the computations of any technique for optimizing pairwise functions, including non-submodular potentials. Such discrete functions are very…
Multilinear interpolation is a powerful tool used in obtaining strong type boundedness for a variety of operators assuming only a finite set of restricted weak-type estimates. A typical situation occurs when one knows that a multilinear…
We propose new linear combinations of compositions of a basic second-order scheme with appropriately chosen coefficients to construct higher order numerical integrators for differential equations. They can be considered as a generalization…
Suppose $\mathbb{K}$ is a large enough field and $\mathcal{P} \subset \mathbb{K}^2$ is a fixed, generic set of points which is available for precomputation. We introduce a technique called \emph{reshaping} which allows us to design…
Exact results of pair transfer probabilities for the Richardson model with equidistant or random level spacing are presented. The results are then compared either to particle-particle random phase approximation (ppRPA) in the normal phase…
Two novel extended semi-discrete KP-type systems, namely partial differential-difference systems with one continuous and two discrete variables, are investigated. Introducing an arbitrary function into the Cauchy matrix function or the…
The semi-empirical Pariser-Parr-Pople (PPP) Hamiltonian is reviewed for its ability to provide a minimal model of the chemistry of conjugated $\pi$-electron systems, and its current applications and limitations are discussed. From its…
Mixup refers to interpolation-based data augmentation, originally motivated as a way to go beyond empirical risk minimization (ERM). Yet, its extensions focus on the definition of interpolation and the space where it takes place, while the…
Numerical methods capable of handling nonequilibrium impurity models are essential for the study of transport problems and the solution of the nonequilibrium dynamical mean field theory (DMFT) equations. In the strong correlation regime,…