1.8k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University of Colorado BoulderUS112 papers
- Colorado School of MinesUS59 papers
- King's College LondonGB30 papers
- Lawrence Berkeley National LaboratoryUS28 papers
- Fudan UniversityCN17 papers
- Radboud University NijmegenNL15 papers
- Stanford UniversityUS15 papers
- University of MinnesotaUS15 papers
- University of California, BerkeleyUS14 papers
- Colorado State UniversityUS13 papers
- North Carolina State UniversityUS12 papers
- Princeton UniversityUS12 papers
519 papers
Many-body description of two-dimensional van der Waals ferroelectric InSe
Denzel Ayala, Dimitar Pashov, Tong Zhou +3
Two-dimensional (2D) van der Waals ferroelectrics are recognized for enabling many applications, from memory and logic to neuromorphic computing, as well as transforming other mate…
Revealing the Hidden Third Dimension of Point Defects in Two-Dimensional MXenes
Grace Guinan, Michelle A. Smeaton, Brian C. Wyatt +6
Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-lay…
A physically extended EEIO framework for material efficiency assessment in United States manufacturing supply chains
Heather Liddell, Beth Kelley, Liz Wachs +2
A physical assessment of material flows in an economy (e.g., material flow quantification) can support the development of sustainable decarbonization and circularity strategies by…
Quasiparticle Description of Angle-Resolved Photoemission Spectroscopy for SrCuO2
Dimitar Pashov, Casey Eichstaedt, Swagata Acharya +1
SrCuO2 has long been considered a near-archetypal realization of a quasi one dimensional (1D) system of interacting electrons with short-range interactions. Within this framework,…
Deconstruction of the anisotropic magnetic interactions from spin-entangled optical excitations in van der Waals antiferromagnets
Dipankar Jana, Swagata Acharya, Milan Orlita +5
Magneto-optical excitations in antiferromagnetic d systems can originate from a multiplicity of light-spin and spin-spin interactions, as the light and spin degrees of freedom can…
Dara: Automated multiple-hypothesis phase identification and refinement from powder X-ray diffraction
Yuxing Fei, Matthew J. McDermott, Christopher L. Rom +2
Powder X-ray diffraction (XRD) is a foundational technique for characterizing crystalline materials. However, the reliable interpretation of XRD patterns, particularly in multiphas…
Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms
Benran Zhang, Daniel Weinberg, Chih-En Hsu +9
Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum…
Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides
Peng Chen, Dawei Wang, Alejandro Mercado Tejerina +4
Density Functional Theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-…
HPC Digital Twins for Evaluating Scheduling Policies, Incentive Structures and their Impact on Power and Cooling
Matthias Maiterth, Wesley H. Brewer, Jaya S. Kuruvella +8
Schedulers are critical for optimal resource utilization in high-performance computing. Traditional methods to evaluate schedulers are limited to post-deployment analysis, or simul…
Generation Expansion Planning with Upstream Supply Chain Constraints on Materials, Manufacturing, and Deployment
Boyu Yao, Andrey Bernstein, Yury Dvorkin
Rising electricity demand underscores the need for secure and reliable generation expansion planning that accounts for upstream supply chain constraints. Traditional models often o…
Multiscale geometrical and topological learning in the analysis of soft matter collective dynamics
Tetiana Orlova, Amaranta Membrillo Solis, Hayley R. O. Sohn +5
Understanding the behavior and evolution of a dynamical many-body system by analyzing patterns in their experimentally captured images is a promising method relevant for a variety…
Vidyut3d: a GPU accelerated fluid solver for non-equilibrium plasmas on adaptive grids
Hariswaran Sitaraman, Nicholas Deak, Taaresh Taneja
We present the numerical methods, programming methodology, verification, and performance assessment of a non-equilibrium plasma fluid solver that can effectively utilize current an…
Unconventional Spintronics from Chiral Perovskites
Yuntian Liu, Reshna Shrestha, Konstantin Denisov +4
Spintronic devices typically employ heterostructures with ferromagnets which break time-reversal symmetry and have non-vanishing magnetization. With the growing class of materials…
Mic-hackathon 2024: Hackathon on Machine Learning for Electron and Scanning Probe Microscopy
Utkarsh Pratiush, Austin Houston, Kamyar Barakati +70
Microscopy is a primary source of information on materials structure and functionality at nanometer and atomic scales. The data generated is often well-structured, enriched with me…
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
Yuri Alexeev, Victor S. Batista, Nicholas Bauman +27
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owin…
Distinct Magneto-Optical Response of Frenkel and Wannier Excitons in CrSBr
Maciej Smiertka, Michal Rygala, Katarzyna Posmyk +10
This study shows that CrSBr hosts Frenkel-like and Wannier-Mott-like excitons whose distinct spatial character explains their contrasting sensitivity to magnetic order and lattice…
Effective bands and band-like electron transport in amorphous solids
Matthew Jankousky, Dimitar Pashov, Ross E. Larsen +3
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like character…
Doping Topological Dirac Semimetal with magnetic impurities: electronic structure of Mn-doped CdAs
H. Ness, I. Leahy, A. Rice +3
The prospect of transforming a Dirac topological semimetal (TSM) into a Weyl TSM phase, following doping by magnetic impurities, is central to TSM applications. The magnetic field…
Quantitative approaches for multi-scale structural analysis with atomic resolution electron microscopy
Noah Schnitzer, Lopa Bhatt, Ismail El Baggari +4
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as…
Hybridization of colloidal handlebodies with singular defects and topological solitons in chiral liquid crystals
Jun-Yong Lee, Asha Kumari, Ye Yuan +2
Topology can manifest itself in colloids when quantified by invariants like Euler characteristics of nonzero-genus colloidal surfaces, albeit spherical colloidal particles are most…
Lessons learned from field demonstrations of model predictive control and reinforcement learning for residential and commercial HVAC: A review
Arash J. Khabbazi, Elias N. Pergantis, Levi D. Reyes Premer +5
A large body of simulation research suggests that model predictive control (MPC) and reinforcement learning (RL) for heating, ventilation, and air-conditioning (HVAC) in residentia…
Mind the Gap: Bridging the Divide Between AI Aspirations and the Reality of Autonomous Characterization
Grace Guinan, Addison Salvador, Michelle A. Smeaton +7
What does materials science look like in the "Age of Artificial Intelligence?" Each materials domain-synthesis, characterization, and modeling-has a different answer to this questi…
A Map of the Zintl AM2Pn2 Compounds: Influence of Chemistry on Stability and Electronic Structure
Andrew Pike, Zhenkun Yuan, Gideon Kassa +9
The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attent…
Impacts of EPA's Finalized Power Plant Greenhouse Gas Standards
John Bistline, Aaron Bergman, Geoffrey Blanford +23
The Inflation Reduction Act subsidizes the deployment of clean electricity, hydrogen production, and carbon capture and storage, which could enable additional actions by other fede…