1.4k citations
- McMaster UniversityCA140 papers
- Canadian Institute for Advanced ResearchCA85 papers
- Oak Ridge National LaboratoryUS43 papers
- National Institute of Standards and TechnologyUS25 papers
- NIST Center for Neutron ResearchUS25 papers
- University of WaterlooCA18 papers
- Centre National de la Recherche ScientifiqueFR16 papers
- Los Alamos National LaboratoryUS14 papers
- University of Maryland, College ParkUS14 papers
- Johns Hopkins UniversityUS13 papers
- University of TorontoCA12 papers
- Regroupement Québécois sur les Matériaux de PointeCA9 papers
145 papers
Resonant inelastic X-ray scattering investigation of Hund's and spin-orbit coupling in double perovskites
Felix Ivo Frontini, Christopher J. S. Heath, Bo Yuan +8
B site ordered double perovskites ( display a remarkable range of physical properties upon variation of the chosen B and site io…
Two-Peak Heat Capacity Accounts for Entropy and Ground State Access in the Dipole-Octupole Pyrochlore CeHfO
E. M. Smith, A. Fitterman, R. Schäfer +18
Magnetic heat capacity measurements of a high-quality single crystal of the dipole-octupole pyrochlore CeHfO down to a temperature of K are reported. These s…
MOLPIPx: an end-to-end differentiable package for permutationally invariant polynomials in Python and Rust
Manuel S. Drehwald, Asma Jamali, Rodrigo A. Vargas-Hernández
In this work, we present MOLPIPx, a versatile library designed to seamlessly integrate Permutationally Invariant Polynomials (PIPs) with modern machine learning frameworks, enablin…
Single Crystal Diffuse Neutron Scattering Study of the Dipole-Octupole Quantum Spin Ice Candidate CeZrO: No Apparent Octupolar Correlations Above K
E. M. Smith, R. Schäfer, J. Dudemaine +8
The insulating magnetic pyrochlore CeZrO has gained attention as a quantum spin ice candidate with dipole-octupole character arising from the crystal electric field gro…
Leveraging Normalizing Flows for Orbital-Free Density Functional Theory
Alexandre de Camargo, Ricky T. Q. Chen, Rodrigo A. Vargas-Hernández
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously p…
Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches
L. Franco, I. A. Bonfil-Rivera, J. F. Huan Lew-Yee +3
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performa…