Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves
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.
A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statistical operator to introduce a ''projected'' free en ...
We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computatio ...
Pseudopotential calculations within density-functional theory for a few selected solids (Si, GaAs, and Al) are used to assess the validity of two generalized-gradient approximations (GGA's), the one proposed by Becke and Perdew (BP) and the more recent one ...
Si 2p con-level shifts for a series of molecules are calculated within the local density approximation to density functional theory. Using a pseudopotential approach, the shifts are calculated both in the initial-state approximation and including core-hole ...