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We identify effective stochastic differential equations (SDE) for coarse observables of fine-grained particle- or agent-based simulations; these SDE then provide useful coarse surrogate models of the fine scale dynamics. We approximate the…
Understanding specific ion adsorption within the inner Helmholtz layer remains central to electrochemistry yet experimentally elusive. Here we directly quantify counterion adsorption and extract the associated thermodynamic parameters…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
In this paper, we study the selectivity of the potassium channel KcsA by a recently developed image-charge solvation method(ICSM) combined with molecular dynamics simulations. The hybrid solvation model in the ICSM is able to demonstrate…
The association and dissociation of ion pairs in water are fundamental to physical chemistry, yet their reaction coordinates are complex, involving not only interionic distance but also solvent-mediated hydration structures. These processes…
A brain-computer interface (BCI) facilitates direct communication between the brain and external equipment through EEG, which is preferred for its superior temporal resolution. Among EEG techniques, the steady-state visual evoked potential…
Computational modeling of the melt pool dynamics in laser-based powder bed fusion metal additive manufacturing (PBF-LB/M) promises to shed light on fundamental mechanisms of defect generation. These processes are accompanied by rapid…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
We present a coarse-grained lattice model of solvation thermodynamics and the hydrophobic effect that implements the ideas of Lum-Chandler-Weeks (LCW) theory [J. Phys. Chem. B 103, 4570 (1999)] and improves upon previous lattice models…
In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained a renewed interest, enabled by stochastic field theories like stochastic density functional theory (SDFT). Such…
In this paper, we study numerical discretizations to solve density functional models in the "strictly correlated electrons" (SCE) framework. Unlike previous studies our work is not restricted to radially symmetric densities. In the SCE…
We present an exponentially convergent semi-implicit meshless algorithm for the solution of Navier-Stokes equations in complex domains. The algorithm discretizes partial derivatives at scattered points using radial basis functions as…
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…
We develop a multiscale simulation model for diffusion of solutes through porous triblock copolymer membranes. The approach combines two techniques: self-consistent field theory (SCFT) to predict the structure of the self-assembled,…
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent interactions in simulations of electronic structure is…
Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of the ground-state density in KSDFT can be replaced by the…
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…
In this paper we present PDE and finite element analyses for a system of partial differential equations (PDEs) consisting of the Darcy equation and the Cahn-Hilliard equation, which arises as a diffuse interface model for the two phase…
This study presents a comprehensive spatial eigenanalysis of fully-discrete discontinuous spectral element methods, now generalizing previous spatial eigenanalysis that did not include time integration errors. The influence of discrete time…