3.1k citations · 4.3k across the 11 of their papers we have counts for
11 papers
Improving Accuracy of Electrochemical Capacitance and Solvation Energetics in First-Principles Calculations
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen Schwarz
Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally-efficient co…
First Principles Free-Energy Theory of Solvation with Atomic Scale Liquid Structure
Kendra Letchworth-Weaver, Ravishankar Sundararaman, T. A. Arias
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has en…
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…
Structure of the photo-catalytically active surface of SrTiO3
Manuel Plaza, Xin Huang, J. Y. Peter Ko +10
A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Since the initial reports of the ultraviolet…
Spicing up continuum solvation models with SaLSA: the spherically-averaged liquid susceptibility ansatz
Ravishankar Sundararaman, Kathleen A. Schwarz, Kendra Letchworth-Weaver +1
Continuum solvation models enable electronic structure calculations of systems in liquid environments, but because of the large number of empirical parameters, they are limited to…
A recipe for free-energy functionals of polarizable molecular fluids
Ravishankar Sundararaman, Kendra Letchworth-Weaver, T A Arias
Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximat…
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…
Framework for solvation in quantum Monte Carlo
Kathleen A. Schwarz, Ravishankar Sundararaman, Kendra Letchworth-Weaver +2
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and t…
A computationally efficacious free-energy functional for studies of inhomogeneous liquid water
Ravishankar Sundararaman, Kendra Letchworth-Weaver, T. A. Arias
We present an accurate equation of state for water based on a simple microscopic Hamiltonian, with only four parameters that are well-constrained by bulk experimental data. With on…