News

This Was HoW exciting! 2016, Berlin, August 3-11 - 28 Feb 2017 08:32

"HoW exciting! 2016" consisted of two closely related events, an international workshop (August 3-6, 2016) and a hands-on tutorial (August 7-11, 2016) about excitations in solids. Both the conference and the hands-on tutoriall took place at the Humboldt-Universität zu Berlin.

photo-how-exciting-2016-small.jpg

Optical Coefficients with LayerOptics - 22 Feb 2016 09:56

We present LayerOptics, a python script to compute optical coefficients of layered materials by post-processing dielectric tensors obtained by exciting.

Release of exciting Boron-10 - 12 Nov 2015 10:58

We are happy to present exciting boron-10, a new isotope release of the exciting code.

  • Name: exciting boron-10 (download exciting.boron-10.tar.gz)
  • Release date: 9 Dec 2015
  • Main new features:
    • OpenMP parallelization is revised and extended to the full groundstate module.
    • The performance of the implementation of the BSE and TDDFT modules is drastically improved.
    • Matrix elements of plane waves in BSE and TDDFT can be calculated either using linear algebra or FFT.
    • exciting can use FFT routines also from MKL and FFTW.
    • Two new general methods for treating Van-der-Waals dispersive interactions are included as postprocessing correction methods (DFT-D2 and TS-vdW). Corrections are implemented for both energies and forces, thus allowing for structure optimization within the unit cell using dispersive forces.
    • Hybrid functionals are now available.
    • The implementation of the DFT-1/2 method for calculations of excited states for non spin-polarized calculations is included.
    • New bootstrap and RPA-bootstrap kernels of TDDFT are added to the XS module.
    • New script tools are added to the existing one.
    • Dipole correction for surface supercell calculations (L. Bengtsson, Phys. Rev. B 59, 12301 (1999)) is implemented.

Important considerations on boron-10

All previous releases of exciting can be found here.


December 2015
(The exciting team)

Release of exciting Boron-9 - 23 Feb 2015 16:06

We are happy to present exciting boron-9, a new experimental release of the exciting code to be used only for specific purposes, as explained in the following. The improvements of this version will then be incorporated into the next major release.

boron-9 is an experimental release

The purpose of this version is to introduce a few new features that are particularly relevant for high-accuracy groundstate calculations. Users are advised to use exciting boron-9 with care, since these features have required dramatic changes in the code such that a lot of other functionality is not supported in this version (or appears to be broken). The functionality that is now supposed to work properly includes:

  1. spin-restricted and collinear spin-polarised DFT calculations with basic local and semilocal functionals,
  2. forces and structural relaxation for the spin-restricted case.

Remark: exciting boron-9 has been tested for groundstate calculations only.

  • Name: exciting boron-9 (download exciting.boron-9.tar.gz)
  • Release date: 25 Feb 2015
  • Main new features:
    • The groundstate module is revised, in particular:
      • Spin-polarised calculations do not involve second variation anymore (no dependence on the number of empty states in magnetic DFT!).
      • The core region can be magnetized in spin-polarised calculations.
      • The calculation of charge density is more stable.
      • New ways of using the ARPACK solver have been introduced.
      • The attribute fracinr has acquired a new default value.

Important considerations on boron-9

  • In order to compile exciting boron-9, follow the same procedure as for exciting boron.
  • The input reference for exciting boron-9 will not be available online, nevertheless, the documentation file can be created by typing the command make doc inside the directory exciting.
  • Tutorials available online still refer to exciting boron.

All previous releases of exciting can be found here.


February 2015
Andris Gulans

How Exciting 2014 - 01 Sep 2014 16:02

"HoW exciting! 2014", 3rd edition of the CECAM Hands-on Tutorial on excitations in solids, Humboldt Universität zu Berlin, Germany, July 31 to August 8, 2014.

[[html]]
<div style="background-color: gold; color: gold">
<p>This is a test.</p>
</div>
[[/html]]

logo-exciting-2014.png website: http://how-exciting-2014.physik.hu-berlin.de/

[[html]]
<div style="background-color: gold; color: gold">
<p>This is a test.</p>
</div>
[[/html]]

Release of exciting Boron - 15 Jul 2014 14:18

We are happy to present exciting boron, the fifth major release of the exciting code.

  • Name: exciting boron (download exciting.boron.tar.gz)
  • Release date: 31 Jul 2014
  • Main new features:
    • The groundstate module is revised, in particular:
      • more emphasis is set on linear algebra routines,
      • more multithreading,
      • the attributes lmaxvr, lmaxapw, lmaxmat, fracinr, epsocc, and evaltol have now new default values,
      • a new algorithm is implemented for calculating kinetic-energy matrix elements,
      • a new scalar-relativistic Hamiltonians is used,
      • atomic data are written on output in the XML file atom.xml,
      • there is a different algorithm for the calculation of the initial density,
    • Inclusion of hybrid functionals (with EX for exact exchange).
    • Revised Hartree-Fock modules.
    • A new functionality is added for the calculation of Raman spectra.
    • The MOKE spectrum can be now calculated with TDDFT.
    • Previous tutorials are updated and new tutorials describing new functionalities are added.
  • Tutorials for boron

In order to compile exciting boron, read How to set environment variables for tutorials scripts and How to compile exciting.

All previous releases of exciting can be found here.


July 2014
The exciting team

Release of exciting Beryllium - 02 Dec 2013 16:37

We are happy to present exciting beryllium, the fourth major release of the exciting code.

  • Name: exciting beryllium (download exciting.beryllium.tar.gz)
  • Release date: 29 Nov 2013
  • Main new features:
    1. New species files describing the atoms are available: Old species files are now obsolete
    2. A new radial solver is used for the solution of the Schrödinger/Dirac equation
    3. The structure optimization has been drastically improved. The element structureoptimization is now obsolete and has been replaced by relax. More efficient algorithms are now available for performing the optimization. More details can be found in Simple examples of structure optimization
    4. The main output file INFO.OUT has a new and clearer format style. In addition, the amount of information given as output can be now controlled by setting the attribute outputlevel of the groundstate and relax elements.
    5. The attribute molecule of the element structure has been made obsolete. For molecule calculations see How to run calculations for simple molecules
    6. New interpolation scheme for phonon dispersion and density of state has been introduced
    7. Previous tutorials have been updated and new tutorials describing new functionalities have been added
    8. All tutorials scripts are now included in the exciting distribution
  • Tutorials for beryllium

In order to compile exciting beryllium, read Tutorial scripts and environment variables and How to compile exciting.

All previous releases of exciting can be found here.


November 2013
The exciting team

Developers Week - 15 Nov 2013 15:21

exciting Developers Week, Dec. 2-6, 2013, Berlin

Exciting Lithium Release - 31 Jul 2012 09:29

We are happy to present exciting lithium, the third major release of the exciting code.

It contains as main new feature an implementation of the G0W0 method of many-body perturbation theory.

We have updated all existing and added a collection of new tutorials.

Download the source code of exciting lithium from exciting.lithium.tar.gz, and read How to compile exciting.

August 2012
The exciting team

How Exciting 2012 - 16 May 2012 14:16

HoW exciting! Hands-on Workshop on Excitations 2012, HU Berlin, August 2-8, 2012. Concurrently with the conference, the new exciting lithium has been released. PDF files of the lectures can be found here.


workshop.jpg

The main goal of this Tutorial is to introduce young scientists to the theoretical foundations of state-of-the-art first-principles techniques based on and going beyond densitiy-functional theory (DFT). On the same occasion, there will be the opportunity to put this knowledge into practice through hands-on exercises with the software package exciting.

Keynote lectures will be given by world-leading experts in various fields. They will comprise the cornerstones of DFT, time-dependent DFT (TDDFT), many-body perturbation theory (MBPT) for one- and two-body Green functions, and linear-response theory. Besides the fundamental concepts, some presentations will be dedicated to cutting-edge applications such as thermoelectricity or the physics of carbon monolayers.

For further information, have a look at the CECAM web-page.

Looking forward to seeing you in Berlin!


Helium-3 - 24 Oct 2011 08:54

We are happy to present exciting helium-3, the new isotope release of the exciting code. Main improvements are bug fixes and documentation.

Download the source code of exciting helium-3: exciting.helium.3.tar.gz
Please, read how to compile.

The complete input reference for exciting helium-3 is found here. A single PDF file can be obtained here.

exciting helium - 28 Oct 2010 09:57

We are happy to present exciting helium, the second major release of the exciting code. It contains a series of new functionalities, extensions, and bug fixes, as well as a comprehensive collection of tutorials.

Download the source code of exciting helium: exciting.helium.2010.12.17.tgz . Please, read how to compile.

64Bit Linux .deb package: exciting.helium.2010.12.17.64bit.linux.deb


New features

Functionalities

Core excitations
X-ray spectra from solving the Bethe-Salpeter equation
Incorporation of libxc
A variety of exchange-correlation functionals is available by linking the libxc library with exciting.

Extensions

Van der Waals interaction
Implementation of van der Waals density functionals in a post-scf manner.
ATAT@exciting
A fully automatized interface between exciting and the Alloy Theoretic Automated Toolkit (ATAT). ATAT is a cluster-expansion code which allows the calculation of thermodynamic properties of alloys on the basis of DFT calculations.
ElaStic@exciting
A tool for obtaining the full elastic tensors for any crystal structure from exciting total-energy calculations.

Tutorials

A wide range of documented examples is now available.

How Exciting - 13 Oct 2010 09:34

HoW exciting! Hands-on Workshop on Excitations in Solids Employing the exciting code. CECAM - Head Quarter, Lausanne, Nov. 11-17, 2010

More information on the CECAM web-page


Access here the

Deuterium - 23 Sep 2010 11:43

We are happy to present the first exciting isotope, deuterium.

exciting deuterium includes several bug fixes and some usability improvements, and updates the existing hydrogen release.
If you are using exciting hydrogen, you are strongly encouraged to upgrade.

The upcoming major release is going to be helium.

Source

Download the source distribution.

Please read how to compile.

Changes

This release provides improved stability for many features. Among them:

  • Phonons
  • TDDFT and BSE
  • Parallelization
  • Improved I/O

Hydrogen - 26 Mar 2009 14:28

Source

Get the source distribution exciting.hydrogen.9.10.tar.gz . Please read how to compile.

Binaries

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