Mechanism of charge transport in lithium thiophosphate
Lithium ortho-thiophosphate (Li3PS4) has emerged as a promising candidate for solid-state
electrolyte batteries, thanks to its highly conductive phases, cheap components, and large …
electrolyte batteries, thanks to its highly conductive phases, cheap components, and large …
Computation of electrical conductivities of aqueous electrolyte solutions: Two surfaces, one property
In this work, we computed electrical conductivities under ambient conditions of aqueous
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …
Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
The design of novel cathode materials for Li-ion batteries would greatly benefit from
accurate first-principles predictions of structural, electronic, and magnetic properties as well …
accurate first-principles predictions of structural, electronic, and magnetic properties as well …
Invariance principles in the theory and computation of transport coefficients
In this work, we elaborate on two recently discovered invariance principles, according to
which transport coefficients are, to a large extent, independent of the microscopic definition …
which transport coefficients are, to a large extent, independent of the microscopic definition …
Self-interaction and transport of solvated electrons in molten salts
The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of
metal is added to a solution while upholding its electronic insulation—manifests interesting …
metal is added to a solution while upholding its electronic insulation—manifests interesting …
SporTran: A code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series
SporTran is a Python utility designed to estimate generic transport coefficients in extended
systems, based on the Green-Kubo theory of linear response and the recently introduced …
systems, based on the Green-Kubo theory of linear response and the recently introduced …
Topology, oxidation states, and charge transport in ionic conductors
Recent theoretical advances, based on a combination of concepts from Thouless'
topological theory of adiabatic charge transport and a newly introduced gauge‐invariance …
topological theory of adiabatic charge transport and a newly introduced gauge‐invariance …
Effect of a temperature gradient on the screening properties of ionic fluids
The electrostatic screening properties of ionic fluids are of paramount importance in
countless physical processes. Yet the screening behavior of ionic conductors out of thermal …
countless physical processes. Yet the screening behavior of ionic conductors out of thermal …
Heat conductivity from energy-density fluctuations
We present a method, based on the classical Green-Kubo theory of linear response, to
compute the heat conductivity of extended systems, leveraging energy-density, rather than …
compute the heat conductivity of extended systems, leveraging energy-density, rather than …
Seebeck coefficient of ionic conductors from Bayesian regression analysis
We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from
relatively short equilibrium molecular dynamics simulations, based on the Green–Kubo …
relatively short equilibrium molecular dynamics simulations, based on the Green–Kubo …