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

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…

Portable miniaturized energy storage micro-supercapacitor has engrossed significant attention due to its power source and energy storage capacity, replacing batteries in ultra-small electronic devices. Fabrication with porous and 2D…

We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…

Materials with continuous dissipation can exhibit responses and functionalities that are not possible in thermodynamic equilibrium. While this concept is well-known, a major challenge has been the implementation: how to rationally design…

Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…

Polar antiferromagnetic metals have recently garnered increasing interests due to their combined traits of both ferromagnets and antiferromagnets for spintronic applications. However, the inherently incompatible nature of antiferromagnet,…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

We investigate the flow of an electrolyte through a rigid nanochannel decorated with a surface charge pattern. Employing lattice Boltzmann and dissipative particle dynamics methods, as well as analytical theory, we show that the…

The flow matching has rapidly become a dominant paradigm in classical generative modeling, offering an efficient way to interpolate between two complex distributions. We extend this idea to the quantum realm and introduce the Quantum Flow…

This study has numerically investigated the charge-heterogeneity effects in the electroviscous flow of symmetric ($1$:$1$) electrolyte liquid through a uniform slit microfluidic device. The Poisson's, Nernst-Planck (N-P), Navier-Stokes…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

Generating high-quality time-series data is challenging because real-world signals often exhibit multimodal patterns and multiscale dynamics, including oscillations and high-frequency variations. Flow Matching (FM) offers an efficient…

We study whether machine-learning models for fast calorimeter simulations can learn meaningful representations of calorimeter signatures that account for variations in the full particle detector's configuration. This may open new…

A charge conserving approximation scheme determining the excitations of crystalline solids is proposed. Like other such approximations, it relies on "downfolding" of the original microscopic model to a simpler electronic model on the…

Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…

We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

Tailoring charge transport in solids on demand is the overarching goal of condensed-matter research as it is crucial for electronic applications. Yet, often the proper tuning knob is missing and extrinsic factors such as impurities and…

In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretically speaking, the lack of exact theories for electron-nuclear…

We present an exact field-theoretic formulation for a fluctuating, generally asymmetric, salt density in the presence of a charged plate. The non-linear Poisson-Boltzmann equation is obtained as the saddle-point of our field theory action.…