showing 2 related works from this author
What Determines the Electrochemical Properties of Nitrogenated Amorphous Carbon Thin Films?
2021
Funding Information: We acknowledge the provision of facilities by RawMatters Finland Infrastructure (RAMI, no. 292884), Aalto University Bioeconomy, and OtaNano - Nanomicroscopy Center (Aalto-NMC). Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under contract no. DE-AC02-76SF00515. We acknowledge CSC – IT Center for Science, Finland, for computational resources. S.S. acknowledges funding from the Walter Ahlström Foundation. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skł…
Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD: Anomalous Temperature Distributions from Commonly Used Thermostats.
2022
Density functional theory-based molecular dynamics (DFT-MD) has been widely used for studying the chemistry of heterogeneous interfacial systems under operational conditions. We report frequently overlooked errors in thermostated or constant-temperature DFT-MD simulations applied to study (electro)catalytic chemistry. Our results demonstrate that commonly used thermostats such as Nose−Hoover, Berendsen, and simple velocity rescaling methods fail to provide are liable temperature description for systems considered. Instead, nonconstant temperatures and large temperature gradients within the different parts of the system are observed. The errors are not a “feature” of any particular code but …