7 papers
B-Multiplier Spaces
Rafael Correa-Morales, Fernando Galaz-Fontes
We develop a general framework for -multiplier spaces; these are vector spaces obtained from a bilinear operator , where …
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…
Quaternionic superconductivity links spinful pairing, topology, and charge- order
Christian Tantardini, Jacopo Masotti, Sabri F. Elatresh +1
We recast spinful superconductivity as a \textit{quaternion field theory}, where a quaternion is a four-component hypercomplex number with units $(\boldsymbol{e}_x,\boldsymbol{e}_y…
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…
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…