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JDFTx: software for joint density-functional theory
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz +3
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing…
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…
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…
Joint Density-Functional Theory of the Electrode-Electrolyte Interface: Application to Fixed Electrode Potentials, Interfacial Capacitances, and Potentials of Zero Charge
Kendra Letchworth-Weaver, T. A. Arias
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibr…