Related papers: ChargeFlow: Flow-Matching Refinement of Charge-Con…

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…

In this work, the pressure-driven flow of symmetric electrolyte liquid through a heterogeneously charged contraction-expansion (4:1:4) microfluidic device has been investigated numerically. Total potential ($U$), ion concentrations…

Algorithms based on the particle flow approach are becoming increasingly utilized in collider experiments due to their superior jet energy and missing energy resolution compared to the traditional calorimeter-based measurements. Such…

We propose a new class of charge-conjugation-odd flow observables and use them to investigate the dynamics of conserved currents in simulations of relativistic heavy-ion collisions. Inspired by the success of the initial energy and momentum…

Accurate position reconstruction in noble-element time-projection chambers (TPCs) is critical for rare-event searches in astroparticle physics, yet is systematically limited by electric field distortions arising from charge accumulation on…

Among these, D-peptides are resistant to proteolysis, exhibit greater in vivo stability, and are easier to synthesize. Despite advances in deep learning for peptide discovery, the scarcity of natural D-protein data limits the transfer of…

Dense ground displacement measurements are crucial for geological studies but are impractical to collect directly. Traditionally, displacement fields are estimated using patch matching on optical satellite images from different acquisition…

Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…

Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…

The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…

Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…

This work presents a high-fidelity computational fluid dynamics (CFD) and data-driven modeling framework for assembly-level flow characterization in a four-loop pressurized water reactor (PWR). A full lower-plenum and core-inlet domain was…

In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…

Normalizing flows (NFs) have become a prominent method for deep generative models that allow for an analytic probability density estimation and efficient synthesis. However, a flow-based network is considered to be inefficient in parameter…

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…

Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…

Generative models for 3D molecular conformations must respect Euclidean symmetries and concentrate probability mass on thermodynamically favorable, mechanically stable structures. However, E(3)-equivariant diffusion models often reproduce…

Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…

The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes. The capacitance is the primary descriptor for the response…

Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…