96 citations · 121 across the 8 of their papers we have counts for
9 papers
Raman Signatures of Lithium Ion Dynamics in LLZO Garnet Electrolytes: Atomistic Insights from MD-Raman Calculations
Takeru Miyagawa, Willis O'Leary, Manuel Grumet +4
Lithium lanthanum zirconate (LLZO) garnets are among the most promising solid electrolytes for next-generation batteries owing to their high ionic conductivity, chemical stability,…
Revealing Fast Ionic Conduction in Solid Electrolytes through Machine Learning Accelerated Raman Calculations
Manuel Grumet, Takeru Miyagawa, Olivier Pittet +4
Fast ionic conduction is a defining property of solid electrolytes for all-solid-state batteries. Previous studies have suggested that liquid-like cation motion associated with fas…
Machine Learning Accelerates Raman Computations from Molecular Dynamics for Materials Science
David A. Egger, Manuel Grumet, Tomáš Bučko
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of R…
Accurate Description of Ion Migration in Solid-State Ion Conductors from Machine-Learning Molecular Dynamics
Takeru Miyagawa, Namita Krishnan, Manuel Grumet +3
Solid-state ion conductors (SSICs) have emerged as a promising material class for electrochemical storage devices and novel compounds of this kind are continuously being discovered…
Disentangling the Effects of Structure and Lone-Pair Electrons in the Lattice Dynamics of Halide Perovskites
Sebastián Caicedo-Dávila, Adi Cohen, Silvia G. Motti +8
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects…
Temperature-transferable tight-binding model using a hybrid-orbital basis
Martin Schwade, Maximilian J. Schilcher, Christian Reverón Baecker +2
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are ty…
Delta Machine Learning for Predicting Dielectric Properties and Raman Spectra
Manuel Grumet, Clara von Scarpatetti, Tomáš Bučko +1
Raman spectroscopy is an important characterization tool with diverse applications in many areas of research. We propose a machine learning method for predicting polarizabilities w…
Anharmonic Lattice Dynamics in Sodium Ion Conductors
Thomas M. Brenner, Manuel Grumet, Paul Till +4
We employ THz-range temperature-dependent Raman spectroscopy and first-principles lattice-dynamical calculations to show that the undoped sodium ion conductors NaPS and iso…
Beyond the quasiparticle approximation: Fully self-consistent calculations
Manuel Grumet, Peitao Liu, Merzuk Kaltak +2
We present quasiparticle (QP) energies from fully self-consistent (sc) calculations for a set of prototypical semiconductors and insulators within the framework of the pro…