Table 1 List of the electronic-structure codes with more than 100 citations in the 2012–2016 period

From: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

Code

Search name

Citations (2012–16)

Description

License

Gaussian

Frisch*

20,400

AE, PSP, GTO

C

VASP

Kresse

18,900

PSP, PW, PAW

C(O)a

GAMESS

Gordon

6050

AE, PSP, GTO

F

Quantum ESPRESSO

Giannozzi*

6020

PSP, PW

G

CASTEP

Payne

5380

PSP, PW, PAW

C(O)b

Molpro

Werner

4480

AE, PSP, GTO

C

WIEN2k

Blaha

4420

AE, (L)APW

C

SIESTA

Soler

4340

PSP, NAO

G

TURBOMOLE

Ahlrichs

3900

AE, PSP, GTO

C

DMol3

Delley*

3195

AE, PSP, NAO

C

ADF

Baerends

3160

AE, STO

C

ORCA

Neese

3120

AE, PSP, GTO

F

CRYSTAL

Dovesi*

2453

AE, PSP, GTO

Cb,c

MOPAC

Stewart

2080

PSP, STO

F(O)d

Q-Chem

Shao*

2030

AE, PSP, GTO

C

ABINIT

Gonze

1970

PSP, PW, PAW, WLT

G

Dalton

Ågren

1820

PSP, GTO

F

Jaguar

Schrödinger

1690

AE, PSP, GTO, STO

C

NWChem

Valiev

1650

AE, PSP, GTO, PW, PAW

G

MOLCAS

Lindh

1300

AE, PSP, GTO

Ce

CP2K

Hutter*

1510

AE, PSP, GTO, PW

G

ACES III

Bartlett*

1240

PSP, GTO

G

CPMD

Hutter

901

PW, PSP

F

octopus

Rubio

869

PSP, RS

G

TB-LMTO-ASA

Andersen*

843

AE, LMTO, NMTO

G

CFOUR

Stanton*

762

AE, PSP, GTO

F

GPAW

Mortensen

726

PSP, PW, PAW, RS, NAO

G

CASINO

Needs*

588

AE, PSP, PW, GTO, STO, NAO

Fd

DIRAC

Saue*

580

AE, LAO

F(O)

FPLO

Koepernik

488

AE, NAO

C

FHI-aims

Blum

484

AE, NAO

C(O)

OpenMX

Ozaki

440

PSP, NAO

G

COLUMBUS

Lischka

383

AE, GTO

F

Smeagol

Lambert

325

PSP, NAO

F

Psi4

Sherrill

289

AE, GTO

F(O)

ONETEP

Skylaris

283

PSP, PW/RS, PAW, NAO

C(O)

Yambo

Marini

264

PSP, PW

G

exciting

Draxl*

230

AE, LAPW

G

TeraChem

Martinez*

227

AE, PSP, GTO

C

FLEUR

Blügel

198

AE, LAPW

F(O)

BerkeleyGW

Louie

192

AE, PSP, PW, NAO, RS

F(O)

PARSEC

Saad

171

PSP, RS

G

BigDFT

Genovese

148

PSP, WLT

G

ATOMPAW

Holzwarth

119

AE, PSP, PW, PAW

F(O)

CONQUEST O(N)

Bowler*

116

AE, PSP, NAO, PW

I

Elk

Dewhurst*

110

AE, LAPW

G

Qbox

Gygi

104

PW, PSP

G(O)

  1. The number of citations is determined via Google Scholar, with a search performed in June 2017, by searching for the name of the code (as reported in the first column) and the name of one of the main developers (or company that develops and commercializes the product, as reported in the second column). The reason of the second search criterion is that the name of several codes have different meanings. We found that the combination of the two column gave very few, if any, false positive results. Some of the codes (marked by an asterisk in the “Search Name” field) require special search string, i.e., not just the code name in the first column and the search name in the second (this search criterion applies to all codes not in the following list). For these codes, we report within curl brackets the exact search strings. {Gaussian package Frisch}, {“Quantum ESPRESSO” Giannozzi}, {DMol3 Delley} + {“DMol3” Delley}—{“DMol3” DMol3 Delley} (i.e., the sum of the citations resulting from the first two strings minus the result of searching the third string), {“CRYSTAL14” Dovesi} + {“CRYSTAL09” Dovesi} + {“CRYSTAL06” Dovesi} + {“CRYSTAL code” Dovesi}, {“Q-Chem” Shao}, {“CP2K” Hutter}, {“ACES” Bartlett}, {“TB-LMTO” Andersen}, {“CFOUR” Stanton}, {DIRAC “Saue”}, {“CASINO” “Needs” Rios}, {elk.sourceforge.net Dewhurst}, {“CONQUEST” “Miyazaki” “Bowler”}, {“TeraChem” Martinez}, {“exciting” code Draxl}. When a word is in quotation marks, the result of the search without the marks gives unwanted results, so the quotation marks are necessary.
  2. The significance of the citation numbers should not be overrated (as in any citation analysis). For example, young codes that were only developed in the last 7–8 years may have a high gradient of their employment in the community but still have a rather low citation index in the table. Nevertheless, we believe that the general impression provided by the table is correct. The fourth column lists the main features of each code and the fifth the type of license. A list including also force-field-based codes is maintained at: www.nomad-coe.eu/index.php?page=codes.
  3. Abbreviations: AE all electron, PW plane wave, GTO Gaussian-type atomic orbitals, NAO numeric atomic orbitals, STO slater-type orbitals, LAPW linearized augmented plane wave, PAW projector augmented wave, RS real space, PSP pseudopotential (including also ECP, effective core potential), LAO London atomic orbitals, LMTO/NMTO (linear) muffin-tin orbitals/Nth-order MTO, WLT aavelet; for “License”, G GPL or LGPL (includes also GPL compatible licenses, such as Educational Community License or Apache 2), F free (other licenses), C commercial/charged (usually, with a smaller cost for academics compared to non-academics), O open source, I individual-basis license (via contacting the authors)
  4. a Free for academic use in Austria
  5. b Free forcademic use in the UK
  6. c Free demo serial version (max. 20 atoms/cell)
  7. d Commercial for non-academic use
  8. e Version 8.2 will have license G
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