321 citations · 326 across the 8 of their papers we have counts for
10 papers
CompMat-Bench: Benchmarking AI Agents for Computational Materials Science
Chenmu Zhang, Levi Felix, Jun-Jie Zhang +6
Evaluating AI agents on scientific research tasks is constrained by the time and resources required for the underlying experiments or calculations. In computational materials resea…
Ultrafast Magnetization Induced from Raman-Active Axial Chiral Phonons
Chuankun Huang, Alexander Milner, Jiaming Luo +8
Axial chiral phonons, which carry angular momentum and exhibit unusually large magnetic moments, provide a new degree of freedom for controlling the time-reversal symmetry and magn…
Autferroics-based true random number generators with enhanced performance
Jun-Jie Zhang, Shuai Dong, Boris I. Yakobson
Physical entropy-driven true random number generators are essential for emerging probabilistic computing paradigms, but conventional implementations based on magnetic tunneling jun…
Fermi-level mediated acceleration of flash sintering of oxide ceramics
Qin-Kun Li, Evgeni S. Penev, Boris I. Yakobson
The atomistic understanding of flash sintering (FS) remains speculative, despite its efficiency and versatility in materials processing. Employing first-principles calculations we…
Optimizing Expert-Designed Crystal Graph Networks for Band-Gap Prediction with an Autonomous LLM Research Loop
Chenmu Zhang, Boris I. Yakobson
Predicting a material's properties from its structure is a central, fast-advancing problem in computational materials science. A decade of work has produced standard public benchma…
MatClaw: An Autonomous Code-First LLM Agent for End-to-End Materials Exploration
Chenmu Zhang, Boris I. Yakobson
Existing LLM agents for computational materials science are constrained by pipeline-bounded architectures tied to specific simulation codes and by dependence on manually written to…
Quaternionic superconductivity links spinful pairing, topology, and charge- order
Christian Tantardini, Jacopo Masotti, Sabri F. Elatresh +1
We present a unified theoretical description of spinful superconductivity that combines singlet and triplet pairing within a complexified quaternion order parameter. The formulatio…
Gauge-Invariant Long-Wavelength TDDFT Without Empty States: From Polarizability to Kubo Conductivity Across Heterogeneous Materials
Christian Tantardini, Quentin Pitteloud, Boris Yakobson +1
Electromagnetic response is commonly computed in two languages: length-gauge molecular polarizabilities and velocity-gauge (Kubo) conductivities for periodic solids. We introduce a…
Landau theory description of autferroicity
Jun-Jie Zhang, Boris I. Yakobson, Shuai Dong
Autferroics, recently proposed as a sister branch of multiferroics, exhibit strong intrinsic magnetoelectricity, but ferroelectricity and magnetism are mutually exclusive rather th…
Elasticity, Flexibility and Ideal Strength of Borophenes
Zhuhua Zhang, Yang Yang, Evgeni S. Penev +1
We study the mechanical properties of two-dimensional (2D) boron, borophenes, by first-principles calculations. The recently synthesized borophene with 1/6 concentration of hollow…