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1 Introduction

This guide covers the installation and usage of QUANTUM ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), version 4.2.0.

The QUANTUM ESPRESSO distribution contains the following core packages for the calculation of electronic-structure properties within Density-Functional Theory (DFT), using a Plane-Wave (PW) basis set and pseudopotentials (PP):

It also includes the following more specialized packages: The following auxiliary codes are included as well: A copy of required external libraries are included: Finally, several additional packages that exploit data produced by QUANTUM ESPRESSO can be installed as plug-ins: This guide documents PWscf, CP, PHonon, PostProc. The remaining packages have separate documentation.

The QUANTUM ESPRESSO codes work on many different types of Unix machines, including parallel machines using both OpenMP and MPI (Message Passing Interface). Running QUANTUM ESPRESSO on Mac OS X and MS-Windows is also possible: see section 2.2.

Further documentation, beyond what is provided in this guide, can be found in:

This guide does not explain solid state physics and its computational methods. If you want to learn that, you should read a good textbook, such as e.g. the book by Richard Martin: Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press (2004). See also the Reference Paper section in the Wiki.

This guide assume that you know the basic Unix concepts (shell, execution path, directories etc.) and utilities. If you don't, you will have a hard time running QUANTUM ESPRESSO.

All trademarks mentioned in this guide belong to their respective owners.



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Paolo Giannozzi 2010-05-07