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We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
Diffuse-interface theory provides a foundation for the modeling and simulation of microstructure evolution in a very wide range of materials, and for the tracking/capturing of dynamic interfaces between different materials on larger scales.…
A new diffuse interface model for a two-phase flow of two incompressible fluids with different densities is introduced using methods from rational continuum mechanics. The model fulfills local and global dissipation inequalities and is also…
Three algorithms are developed for uncertainty quantification in modeling coupled Stokes and Darcy flows. The porous media may consist of multiple regions with different properties. The permeability is modeled as a non-stationary stochastic…
The stability of most surface-tension-driven interfacial flow simulations is governed by the capillary time-step constraint. This concerns particularly small-scale flows and, more generally, highly-resolved liquid-gas simulations with…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
Semantic Scene Completion (SSC) constitutes a pivotal element in autonomous driving perception systems, tasked with inferring the 3D semantic occupancy of a scene from sensory data. To improve accuracy, prior research has implemented…
Cooperative spectrum sensing (CSS) is a promising approach to improve the detection of primary users (PUs) using multiple sensors. However, there are several challenges for existing combination methods, i.e., performance degradation and…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
A central aim of multiscale modeling is to use results from the Schr\"odinger Equation to predict phenomenology on length scales that far exceed those of typical molecular correlations. In this work, we present a new approach rooted in…
Several implicit (continuum) solvent models are considered: the Polarized Continuum Model (PCM), the Surface Generalized Born model (SGB), and the COnductor-like Screening model (COSMO) as well as their implementation in the form of the…
Interface-specific hydrogen- (H-)bonding network of water next to a substrate (including air) directly controls the energy transfer and chemical reaction pathway at many charged aqueous interfaces. Yet, experimental characterization of such…
Diffusion models achieve state-of-the-art image synthesis, with their generative trajectories fundamentally exhibiting a spectral bias, resolving low-frequency global structures early and high-frequency fine details later. Conventional…
Phase field models for two-phase flow with a surfactant soluble in possibly both fluids are derived from balance equations and an energy inequality so that thermodynamic consistency is guaranteed. Via a formal asymptotic analysis, they are…
In this article, we implement a recently developed non-equilibrium chemical kinetics model \cite{singhmodeldevelopment2019} based on \textit{ab initio} simulation data and perform verification studies. Direct molecular simulation data is…
Adsorption properties of chain fluids are of interest from both fundamental and industrial points of view. Density Functional Theory (DFT) based models are among the most appropriate techniques allowing to describe surface phenomena. At the…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…