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Nanoscale Imaging of Lithium Ion Distribution During In Situ Operation of Battery Electrode and Electrolyte
Megan E. Holtz, Yingchao Yu, Deniz Gunceler +6
A major challenge in the development of new battery materials is understanding their fundamental mechanisms of operation and degradation. Their microscopically inhomogeneous nature…
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Kiran Mathew, Ravishankar Sundararaman, Kendra Letchworth-Weaver +2
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational st…
Ideal regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: towards chemical accuracy in non-trivial systems
Ravishankar Sundararaman, T. A. Arias
Hybrid density functionals show great promise for chemically-accurate first principles calculations, but their high computational cost limits their application in non-trivial studi…
Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water
Ravishankar Sundararaman, T. A. Arias
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. Howeve…
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
Deniz Gunceler, Kendra Letchworth-Weaver, Ravishankar Sundararaman +2
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods th…