Many abbreviations are used in Materials Modelling. For example, we have DFT (density functional theory/discrete Fourier transform), TST (transition state theory) and MD (molecular dynamics).

Which abbreviations are commonly used in Materials Modelling?

This question was taken from the similar What are common and not so common abbreviations in Operations Research? on OR.SE.

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    $\begingroup$ I am not a fan of these rather open ended questions, especially while a site is still trying to figure out its scope. $\endgroup$ Commented May 2, 2020 at 10:40
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    $\begingroup$ @Martin-マーチン Thanks for your opinion, I thought it would be ok as it was in OR. But I'll see what others think. $\endgroup$ Commented May 2, 2020 at 10:42
  • 1
    $\begingroup$ Oh, don't worry, it is my very own opinion. I also believe others in this community will think differently. And obviously, I don't think that these questions should not be asked and answered, but during the finding phase they might become problematic, if there are too many. But let's see what the others think. $\endgroup$ Commented May 2, 2020 at 10:45
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    $\begingroup$ Actually, I'm very interested now, in "what are all the different types of DFT?" For example TDDFT (time-dependent DFT), OFDFT (orbital-free DFT), KS-DFT (Kohn-Sham DFT), etc. Now would this be better as a separate question? Or is someone going to be brave enough to answer here? Maybe in 2 days I will put a bounty on it. $\endgroup$ Commented May 2, 2020 at 18:28
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    $\begingroup$ As a noob to any subject area, I love open-ended review type questions, as it's a nice way of getting perspective on the entire field without having to dive down into the weeds. $\endgroup$ Commented May 2, 2020 at 19:04

6 Answers 6


I will start with acronyms for coupled-cluster, and someone else might answer with acronyms for basis sets or for functionals or for many body perturbation theory or for composite approaches or for different types of SCF:

Coupled Cluster acronyms

CCSD, CCSDT, CCSDTQ, ... (coupled cluster with singles, doubles, triples, quadrtuples, etc.)
CCSD(T), CCSDT(Q), ... (coupled cluster with perturbative triples, quadruples, pentuples, etc.)
EOM-CCSD, EOM-CCSDT, ... (equation of motion coupled cluster, w/ singles, doubles, etc.)
STEOM-CCSD, ... (similarity transformed equation of motion coupled cluster, w/ singles, etc.)
LR-CCSD, LR-CCSDT, ... (linear response coupled cluster, a synonym for EOM-CC)
CC2, CC3, CC4, CC5, ... (second, third, fourth, fifth-order coupled-cluster, etc.)
SCS-CC2, SCS-CC3, ... (spin-component scaled second, third, fourth, coupled-cluster, etc.)
SOS-CC2, SOS-CC3, ... (scaled opposite-spin second, third, fourth, coupled-cluster, etc.)
BCCD, BCCDT, BCCDTQ, ... (Brueckner coupled cluster with doubles, triples, etc.)
Mk-MRCCSD, Mk-MRCCSDT, ... (state-specific Mukherjee multireference coupled-cluster) pCCSD, pCCSDT, pCCSDTQ, ... (parameterized coupled cluster with singles, doubles, etc.) TCCSD,TCCSDT,TCCSDDTQ, .. (tailored coupled cluster with singles, doubles, triples, etc.)
CVS-EOM-CC, .. (core-valence separated equation-of-motion coupled-cluster)

RCCSD: partially spin-restricted coupled cluster
UCCSD: spin-unrestricted coupled cluster, or unitary coupled cluster
RDCSD: partially spin-restricted distinguishable coupled cluster
UDCSD: spin-urestricted distinguishable coupled cluster
pCCD: pair coupled cluster with doubles (sometimes called AP1RoG)

CCSD-F12, EOM-CCSD-F12: coupled cluster, or EOM coupled cluster, with F12 correction.
RI-CC2: coupled cluster, with the resolution of the identity approximation for the integrals.

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    $\begingroup$ The question has been reopened! Now the voting split of 66/33 seems to marginally support the acceptance of this question. $\endgroup$ Commented May 4, 2020 at 8:14
  • $\begingroup$ BCCSD is wrong. Brueckner orbitals by design set all single excitation operator amplitudes -- that is, the "S" -- to zero. It should be BCCD, BCCDT, etc. $\endgroup$
    – jjgoings
    Commented Aug 8, 2020 at 21:10
  • $\begingroup$ @jjgoings I've updated the answer. Sorry for my clumsy mistake. $\endgroup$ Commented Aug 8, 2020 at 21:15

Density Functionals


  • S: Slater (Dirac) exchange functional for a uniform electron gas.
  • VWN: Vosko, Wilk, and Nusair 1980 correlation functional fitting the random phase approximation solution to the uniform electron gas.
  • PL: Perdew and Wang 1992 local correlation functional (also known as PW or PW92).
  • PZ81: Perdew-Zunger parameterization of the LSDA correlation energy from 1981.


  • B88: Becke's 1988 exchange functional which includes Slater exchange and gradient corrections of the density.
  • PBE: Exchange and Correlation functional of Perdew, Burke and Ernzerhof (1996).
  • PW86: Perdew-Wang correlation functional from 1986 based on the PZ81 LSDA functional.
  • PW91: Perdew-Wang correlation functional from 1991.
  • LYP: Lee, Yang, Parr correlation functional which includes both local and non-local terms.
  • BLYP: B88 exchange plus LYP correlation.


  • SCAN: Strongly Constrained and Appropriately Normed density functional by Sun, Ruzsinszky and Perdew (2015).
  • TPSS: Tao, Perdew, Staroverov, and Scuseria exchange and correlation functional.
  • revTPSS: Revised TPSS functional.
  • BR: Becke and Rousel exchange functional.

Hybrid or Hyper-GGA:

  • TPSSh: Hybrid functional using the TPSS functionals.
  • B3LYP: Becke three-parameter hybrid functional with VWN local correlation and LYP non-local correlation, Hartree-Fock exchange, B88 exchange and VWN exchange.
  • B3P86: Same as B3LYP except that non-local correlation is provided by P86.
  • B3PW91: Same as B3LYP except that non-local correlation is provided by PW91.
  • O3LYP: Cohen and Handy's three parameter hybrid functional.
  • PBE0: Adamo's reconstruction of PBE into a hybrid functional (1999).
  • B97: Becke's 10-parameter density functional with $19.43\%$ HF exchange.
  • M06 class: parametrized hybrid functionals of Truhlar and Zhao (2008).
  • HFLYP: $100\%$ HF exchange plus LYP GGA correlation.

Double Hybrid:

  • B2PLYP: Grimme (2006) double hybrid functional built on the B88 exchange and LYP correlation functionals.
  • PBE0-DH: Adamo et al. (2013) double hybrid functional built on the PBE0 functional.

Long-Range Corrected Hybrids:

  • $\omega$B97XD: Chai and Head-Gordon hybrid functional which includes empirical dispersion.
  • CAM-B3LYP: Yanai, Tew and Head-Gordon version of B3LYP using the Coulomb-attenuating method.

(This is a preliminary list for the moment, I'll be updating later.)

  • $\begingroup$ I am not sure if "DFT" itself counts. I think in quantum chemistry when people talking about "DFT" we are referring to "Density Functional Theory" but I am not sure in the field of material modelling will "DFT" means "Discrete Fourier Transform"? $\endgroup$
    – Y. Zhai
    Commented Aug 15, 2020 at 7:39

Basis Sets

Throughout, I use square brackets to denote additional options that can be included, but are not required.


  • STO-nG: Slater Type Orbitals represented by a function of n contracted Gaussian functions
  • STO-nG*: Polarized version of STO-nG

Ones that you can commonly find:

  • STO-2G
  • STO-3G
  • STO-4G
  • STO-6G
  • STO-3G*


  • X-YZG: Split valence double zeta basis functions, where each core orbital is represented by a contracted function on X primitive Gaussians and each valence orbital is represented by two contracted functions with Y and Z primitive Gaussians. Can be extended up to quadruple zeta (e.g. X-YZWVG)

  • X-YZG*[*]: Polarization functions on heavy atoms [and hydrogen]. Also written X-YZG(d) [X-YZG(d,p)]

  • X-YZ+[+]G: Diffuse functions on heavy atoms [and hydrogen]

Ones that you can commonly find:

  • 3-21G
  • 3-21G*
  • 3-21G**
  • 3-21+G
  • 3-21++G
  • 3-21+G*
  • 3-21+G**
  • 4-21G
  • 4-31G
  • 6-21G
  • 6-31G
  • 6-31G*
  • 6-31+G*
  • 6-31G(3df, 3pd)
  • 6-311G
  • 6-311G*
  • 6-311+G*


  • [d/t/q]-[aug]-cc-pVXZ: [doubly/triply/quadruply]-[Augmented with diffuse functions] Correlation Consistent Polarized Valence (Double,Triple, Quadruple,...) Zeta

  • cc-p[w]CVXZ: Correlation Consistent Polarized [weighted] Core-Valence (Double,Triple, Quadruple,...) Zeta

  • cc-pV(X+d)Z: Additional tight d-functions added for second and later row elements.

  • cc-pVXZ-PP: With Pseudopotentials

  • cc-pVXZ-DK: Relativistic Douglas-Kroll contraction

  • cc-pVXZ-X2C: Relativistic Exact 2-Component contraction

  • cc-pVXZ-F12: Reoptimized for better convergence with F12 explicitly correlated methods

  • [jul,jun,may,apr]-cc-pVXZ: Calendar basis set variations. Relative to Aug, Jul removes diffuse functions from H and He. Jun, May, and Apr remove the one, two, and three highest angluar momentum diffuse functions, respectively, from all atoms.


  • def2-XVP[P][D]: Reoptimized Turbomole Basis Functions (def2=default 2). (Single, Double, Triple,...) Valence Polarization [Additional set of Polarization] [Set of Diffuse functions]

Ones that you can commonly find:

  • def2-SV(P)
  • def2-SVP
  • def2-SVPD
  • def2-TZVP
  • def2-TZVPD
  • def2-TZVPP
  • def2-TZVPPD
  • def2-QZVP
  • def2-QZVPD
  • def2-QZVPP
  • def2-QZVPPD


  • [aug]pc[seg]-n: [Augmented with Diffuse functions] Polarization consistent [segmented contraction]. n denotes how much higher in angular momentum the polarization functions are compared to the isolated atom.


  • ANO: Atomic Natural Orbitals
  • ECP: Effective Core Potential
  • LanL2DZ: Los Alamos National Lab Double Zeta (double zeta for small atoms, Los Alamos ECP after Na).
  • BSSE: Basis Set Superposition Error

To Be Continued

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    $\begingroup$ +1. I was waiting for someone to do this! Adding in double-diffuse: d-aug, jul (instead of aug), OPTRI, F12, X2C, etc. ... Dunning basis sets could even have their own separate category here! $\endgroup$ Commented Jun 2, 2020 at 20:52
  • $\begingroup$ Don't forget the cc-pV(X+d)Z sets which are a common stumbling block - the original cc-pVXZ sets yield poor results for second-row and heavier atoms due to missing tight d functions. generally contracted pc-n sets missing. Likewise Jensen's property optimized sets. d- and t-aug could be also added to cc and pc sets. $\endgroup$ Commented Jun 4, 2020 at 19:52
  • $\begingroup$ @SusiLehtola absolutely a lot more to add. I tried to get a good spread of some of the most popular basis sets so the answer could at least stand on its own until I had a chance to add more. $\endgroup$
    – Tyberius
    Commented Jun 4, 2020 at 20:42
  • $\begingroup$ Feel free to revert my last edit if I went overboard, but I'm preparing some lecture notes and plan to provide screenshots of this answer, and I wanted to show the vastness of basis set names. The Wikipedia page has exactly the same lists that I added in my last edit, but the formatting isn't as nice/consistent (although they have explanations next to each basis set name, which can be nice). $\endgroup$ Commented Apr 2, 2023 at 2:21

Quantum Monte Carlo

What are the types of Quantum Monte Carlo?



Feel free to comment with more suggestions and I can add them to the answer.


Molecular dynamics methods:



  • DFT: Density Functional Theory (...)
  • TDDFT: Time-dependent density functional theory (...)
  • LDA: Local Density Approximation (...)
  • GGA: Generalized Gradient Approximation (...)
  • HF: Hartree-Fock (...)
  • post HF: Post Hartree-Fock (...)
  • RHF: Restricted Hartree-Fock (...)
  • UHF: Unrestricted Hartree-Fock (...)
  • FMO: Fragment Molecular Orbital (...)
  • MP: Møller-Plesset Perturbation Theory (...)
  • $k \cdot p$: $k \cdot p$ perturbation theory (...)
  • MO: Molecular Orbital (...)
  • HOMO: Highest Occupied Molecular Orbital (...)
  • LUMO: Lowest Unoccupied Molecular Orbital (...)
  • VB: Valence Band (...)
  • CB: Conduction Band (...)
  • DOS: Density of State (...)
  • PDOS: Partial Density of State
  • LDOS: Local Density of State

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