Publication

The ONETEP linear-scaling density functional theory program

Related publications (108)

About
Privacy
Disclaimer

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

The ONETEP linear-scaling density functional theory program

Graph Chatbot

Chat with Graph Search

Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111)

Reduced basis method and domain decomposition for elliptic problems in networks and complex parametrized geometries

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Solvation of Palladium Clusters in an Ionic Liquid: A QM/MM Molecular Dynamics Study

Reproducibility in density functional theory calculations of solids

Quantum Chemical Investigation of the Transition States and Intermediates for the Reaction of the Nitrosonium Ion with the Pentaammineazidocobalt(III) Ion

Revealing the role of electrons and phonons in the ultrafast recovery of charge density wave correlations in 1T-TiSe2

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

A Theoretical Rationalisation of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes