Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators
Related publications (32)
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.
Starting from the quantum statistical master equation derived in [1] we show how the connection to the semi-classical Boltzmann equation (SCBE) can be established and how irreversibility is related to the problem of separability of quantum mechanics. Our p ...
We derived an orbital dependent Kohn-Sham based scheme for the correction of the self-interaction error in DFT, which is particularly suited for the study of open shell molecular systems. Our approach is based on a weighted form of the Perdew and Zunger (P ...
Photoprocesses are ubiquitous in nature, science, and engineering. The understanding as well as the optimization of photochemical and photophysical properties of molecular systems requires computational tools that are able to describe the dynamical evoluti ...
The Quantum-ESPRESSO package is a multipurpose and multi-platform software for ab-initio calculations of condensed matter (periodic and disordered) systems. Codes in the package are based on density functional theory and on a plane wave/pseudopotential des ...
We present a detailed discussion of the evolution of a statistical ensemble of quantum mechanical systems coupled weakly to a bath. The Hilbert space of the full system is given by the tensor product between the Hilbert spaces associated with the bath and ...
The spectrum of exponentially weighted covariance matrices is studied here. We first give a formal way of obtaining the spectrum using annealed approximation frequently used in Statistical Mechanics. Using the method developed by Bai and Silverstein we obt ...
The ab initio mol. dynamics method is extended to treat exchange of electrons between mols. and a reservoir at fixed chem. potential. The method is based on a rigorously grand-canonical d. functional approach using sep. potential energy surfaces for each o ...
We have studied the liquid surface of sodium with extensive ab initio molecular dynamics simulations based on ensemble density-functional theory. We find clear evidence of layering in the direction perpendicular to the surface that persists to temperatures ...
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 and 400 K. Density-functional theory, p ...
We review in detail an ab initio methodology-Born-Oppenheimer molecular dynamics in the ensemble density-functional approach-able to handle molecular dynamics studies of metal surfaces in a computationally efficient and robust way. A summary of recent appl ...
