Heat transport in liquid water from first-principles and deep neural network simulations
We compute the thermal conductivity of water within linear response theory from equilibrium
molecular dynamics simulations, by adopting two different approaches. In one, the potential …
molecular dynamics simulations, by adopting two different approaches. In one, the potential …
Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
Despite governing heat management in any realistic device, the microscopic mechanisms of
heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based …
heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based …
Heat flux for semilocal machine-learning potentials
The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in
materials. However, it requires an accurate description of the potential-energy surface and …
materials. However, it requires an accurate description of the potential-energy surface and …
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice
thermal conductivity in anharmonic or complex materials from first principles. In this work, we …
thermal conductivity in anharmonic or complex materials from first principles. In this work, we …
Thermal transport of LiPS solid electrolytes with ab initio accuracy
D Tisi, F Grasselli, L Gigli, M Ceriotti - arXiv preprint arXiv:2401.12936, 2024 - arxiv.org
The vast amount of computational studies on electrical conduction in solid state electrolytes
is not mirrored by comparable efforts addressing thermal conduction, which has been …
is not mirrored by comparable efforts addressing thermal conduction, which has been …
Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations
The impact of the inner structure and thermal history of planets on their observable features,
such as luminosity or magnetic field, crucially depends on the poorly known heat and charge …
such as luminosity or magnetic field, crucially depends on the poorly known heat and charge …
Computing the heat conductivity of fluids from density fluctuations
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK)
method, have been extensively used to compute the thermal conductivity of liquids …
method, have been extensively used to compute the thermal conductivity of liquids …
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 …
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 …
Thermal switching across the ultrafast amorphous to crystalline transition in
C Wang, Y Chen - Physical Review B, 2024 - APS
Tuning thermal energy transport via solid-state structure manipulation is a challenge and of
vital technological importance in energy-related devices. Herein, we provide microscopic …
vital technological importance in energy-related devices. Herein, we provide microscopic …