Publication
DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S
Related publications (67)
The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems
Ursula Röthlisberger, Michele Parrinello, Paolo Carloni
A review. Ab initio mol. dynamics (MD) allows realistic simulations to be performed without adjustable parameters. In recent years, the technique has been used on an increasing no. of applications to biochem. systems. Here we describe the principles on whi ...
2002Network transformation processes during oxidation of silicon
Using density functional calculations in the generalized gradient approximation, the energetics of competing atomic processes occuring during the oxidation of silicon are evaluated. Simple molecular systems are used to model the breaking of Si-Si and Si-O ...
1999Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators
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 ...
1997Ab initio molecular dynamics: application to liquid copper
An introduction to the Car-Parrinello (CP) method is given from the point of view of classical molecular dynamics. Here, a formulation is described that uses Vanderbilt's ultrasoft pseudopotentials, which yield generalized Kohn-Sham equations containing ov ...
1993Abinitio Molecular-Dynamics for D-Electron Systems - Liquid Copper at 1500-K
Alfredo Pasquarello, Roberto Car
We show that an ab initio molecular-dynamics scheme based on Vanderbilt ultrasoft pseudopotentials and a plane-wave expansion for the electronic orbitals allows one to perform accurate calculations for large systems containing tightly bound d-electron stat ...
1992Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh, Paolo Carloni
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 ...
0CHD3 Dissociation on the Kinked Pt(210) Surface: A Comparison of Experiment and Theory
Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick
To be able to simulate activated heterogeneously catalyzed reactions on the edge and corner sites of nanoparticles, a method for calculating accurate activation barriers for the reactions is required. We have recently demonstrated that a semiempirical spec ...
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