Advances at the Intersection of Density Functional Theory and Artificial Intelligence

20 November, 2025

This Collection offers an early glimpse into how artificial intelligence and machine learning can further unlock the potential of density functional theory, a highly successful computational method with broad applications.

24 December, 2025

This Perspective outlines a staged road map for building a fault-tolerant quantum computer based on topologically protected Majorana-based qubits. The plan spans several device generations, from a single-qubit device used for qubit benchmarking, a two-qubit device for a measurement-based braiding operation, and an eight-qubit device for quantum error detection to extended qubit lattices that support universal logical operations at scale. Key design elements, operating protocols, and the advantages of this approach for scalable, utility-scale quantum computation are highlighted.

5 May, 2026

Dark matter may consist of long-range entangled topological order, so gapped anyonlike excitations may decay to generate the standard model’s lepton asymmetry.

4 May, 2026

This work analyzes the phase and polarization structure of below-threshold high-harmonic generation using minimal few-level models. It shows that in a driven two-level system, harmonics below and above the transition frequency exhibit a qualitatively different phase behavior, a feature that directly imprints on the polarization of harmonics emitted from systems with orthogonal transitions.

4 May, 2026

The interplay between phase separation and nonlocal interactions is identified as a unifying mechanism underlying the morphologies of liquid droplets across systems ranging from living cells to elastic materials and charged liquids. Identifying short- and long-range interactions as fundamentally distinct classes, this work uncovers generic phase transitions that produce distinct droplet morphologies and their coexistence, bridging conventional phase separation and pattern formation.

1 May, 2026

Supercritical Faraday waves are used to drive structural rearrangements of small clusters of spherical particles bound by capillary attractions. Direct measurement of transition statistics between metastable cluster configurations reveals a nonzero entropy production rate reflecting broken detailed balance, in quantitative agreement with a theoretical active-matter model.

30 April, 2026

Many candidate non-Abelian quantum Hall states are accompanied by nearby “daughter” states that have been proposed as experimental fingerprints of the parent topological order. Using exact diagonalization and trial wave functions, researchers provide a numerical test of this parent–daughter relationship by demonstrating that the same interactions favor both states.

30 April, 2026

The range of dipolar interactions in optical tweezer atom arrays is made tunable by strategically positioning far-detuned relay atoms that act as controllable mediators of excitation exchange.

27 April, 2026

Using a modified time-dependent Ginzburg–Landau formalism, this work explores vortices bent across differently tilted superconductor/normal metal interfaces and identifies a characteristic refraction law. If subjected to a transport current, a refracted vortex core is found to develop a relative displacement in neighboring materials owing to unequal vortex viscosities.

22 April, 2026

Theory, simulations, and experiments on thermophoretic microswimmers are combined to show that time-delayed responses of active particles to a spatially varying activity landscape produce a tunable density accumulation and a polarization inversion controlled by the competition between the response delay and the diffusion length

16 April, 2026

Current quantum computers are noisy and require either scalable and costly error correction or nonscalable and cheap error detection to perform large-scale quantum simulations. Researchers present a scalable and cheap error detection framework that avoids postselection, which they use to simulate a nonequilibrium phase transition in an open quantum system on a trapped-ion quantum computer.

16 April, 2026

This work explores energy condensation in a classical Hamiltonian system of coupled vibrational modes interacting with a thermal bath and an energy source. It shows how low-frequency modes become preferentially excited under nonequilibrium conditions and examines the robustness of this behavior beyond Fröhlich’s resonance conditions. It also discusses possible implications for vibrational energy redistribution in proteins.

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