165 citations · 323 across the 8 of their papers we have counts for
8 papers
Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models
Ravishankar Sundararaman, Deniz Gunceler, T. A. Arias
Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and…
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…
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…
A joint time-dependent density-functional theory for excited states of electronic systems in solution
Johannes Lischner, T. A. Arias
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quant…
Embedding theory for excited states with inclusion of self-consistent environment screening
Johannes Lischner, Dominika Zgid, Garnet Kin-Lic Chan +1
We present a general embedding theory of electronic excitations of a relatively small, localized system in contact with an extended, chemically complex environment. We demonstrate…
Material limitations of carbon-nanotube inertial balances: on the possibility of intrinsic yoctogram mass resolution at room temperature
Johannes Lischner, T. A. Arias
We present a theoretical study of the intrinsic quality factor of the fundamental flexural vibration in a carbon nanotube and its dependence on temperature, radius, length and tens…
Classical density-functional theory of inhomogeneous water including explicit molecular structure and nonlinear dielectric response
Johannes Lischner, T. A. Arias
We present an accurate free-energy functional for liquid water written in terms of a set of effective potential fields in which fictitious noninteracting water molecules move. The…