chrinide / exciting

The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable platform for their research

The exciting FP-LAPW Code

Release: exciting fluorine.
Copyright (C) 2002-2021 The exciting team.

Description

exciting is an all-electron full-potential computer package for first-principles calculations, based on (linearized) augmented planewave + local orbital [(L)APW+lo] methods. This family of basis sets is known as the most precise numerical scheme to solve the Kohn-Sham equations of density-functional theory (DFT), reaching up to micro-Hartree precision [1].

exciting features include:

• Ground state DFT with LDA, GGA and hybrid functionals [1, 2].

• Time-dependent DFT, both in the frequency domain (with the linear response formalism) [3] and and in the real-time domain [4].

• GW in the G0W0 approximation [5].

• The Bethe-Salpeter equation for both valence excitations [4] and core excitations [6].

Documentation for developers

The documentation for developers can be found in the exciting gitlab wiki.

Obtaining the Source

exciting fluorine can be downloaded from the exciting webpage.

exciting is updated regularly with new features and bug fixes. This release may be used for limited production but please check the consistency of the results carefully. Patched minor releases are also available on exciting's Github page.

Information on compiling and testing exciting can be found in the INSTALL file, located within the root directory.

Citing exciting in Your Work

If you use exciting in your work, please cite the following paper:

[1]: exciting --- a full-potential all-electron package implementing density-functional theory and many-body perturbation theory. 2014 J.Phys.: Condens. Matter 26363202.

Additionally, if you use specific features, please cite the corresponding papers where applicable:

[2]: Probing the LDA-1/2 method as a starting point for G0W0 calculations. Phys. Rev. B 94, 235141 (2016).

[3]: Time-dependent density functional theory versus Bethe--Salpeter equation: an all-electron study. Phys. Chem. Chem. Phys., 2009, 11, 4451-4457.

[4]: All-electron full-potential implementation of real-time TDDFT in exciting. Electron. Struct. 3, 037001 (2021).

[5]: Accurate all-electron G0W0 quasiparticle energies employing the full-potential augmented plane-wave method. Phys. Rev. B 94, 035118 (2016).

[6]: Addressing electron-hole correlation in core excitations of solids: An all-electron many- body approach from first principles. Phys. Rev. B 95, 155121 (2017).