output
20122026
most citedJDFTx: software for joint density-functional theory

405 citations

Showing 2024Show all

8 papers · 1 filter

cond-mat.mtrl-sci202411 cited

Revealing the Origin and Nature of the Buried Metal-Substrate Interface Layer in Ta/Sapphire Superconducting Films

Aswin kumar Anbalagan, Rebecca Cummings, Chenyu Zhou +14

Despite constituting a smaller fraction of the qubits electromagnetic mode, surfaces and interfaces can exert significant influence as sources of high-loss tangents, which brings f…

cond-mat.mtrl-sci20246 cited

Quantum Monte Carlo and density functional theory study of strain and magnetism in 2D 1T-VSe with charge density wave states

Daniel Wines, Akram Ibrahim, Nishwanth Gudibandla +18

Two-dimensional (2D) 1T-VSe has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) stat…

physics.chem-ph20243 cited

Cavity-Born Oppenheimer Approximation for Molecules and Materials via Electric Field Response

John Bonini, Iman Ahmadabadi, Johannes Flick

We present an ab initio method for computing vibro-polariton and phonon-polariton spectra of molecules and solids coupled to the photon modes of optical cavities. We demonstrate th…

cond-mat.mtrl-sci202463 cited

Probing out-of-distribution generalization in machine learning for materials

Kangming Li, Andre Niyongabo Rubungo, Xiangyun Lei +5

Scientific machine learning (ML) endeavors to develop generalizable models with broad applicability. However, the assessment of generalizability is often based on heuristics. Here,…

quant-ph20245 cited

Integrability of Goldilocks quantum cellular automata

Logan E. Hillberry, Lorenzo Piroli, Eric Vernier +3

Goldilocks quantum cellular automata (QCA) have been simulated on quantum hardware and produce emergent small-world correlation networks. In Goldilocks QCA, a single-qubit unitary…

cond-mat.mtrl-sci202423 cited

Efficient first principles based modeling via machine learning: from simple representations to high entropy materials

Kangming Li, Kamal Choudhary, Brian DeCost +2

High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing densit…