Available Electronic Structure Codes
USPEX
USPEX is a code for
predicting the structure of crystals, surfaces and nanoparticles using
a specifically developed evolutionary algorithm (also called
USPEX). The efficient structure searching algorithm enables prediction
of large and complex structures that possess the greatest stability at
given conditions or desired physical properties. It can also
simultaneously search for stable structures and compositions in
multicomponent systems. Structure prediction is made particularly
efficient by the use of special variation operators, preconditioning
schemes, and structure fingerprint functions. Simulations using other,
in general less efficient, methods (random sampling, particle swarm
optimization) are also possible. For structure relaxations and energy
evaluations, used as part of structure prediction algorithm, USPEX is
interfaced with external codes (VASP, SIESTA, GULP,
MD++). Calculations can be efficiently run in parallel on hundreds or
thousands of CPUs.
(Licence Details: available for free for
academic users. If you are interested in this package please contact
Prof. Oganov - see also
http://mysbfiles.stonybrook.edu/~aoganov/USPEX.html)
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Vanderbilt
Ultra-Soft Pseudopotential
(Licence Details: GNU GPL Public Licence)
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CASTEP
CASTEP is a quantum mechanics module used to simulate the properties of solids,
interfaces, and surfaces for a wide range of materials classes including ceramics,
semiconductors, and metals. It enables the user to perform first-principles
quantum mechanics calculations to explore; properties of crystalline materials
(semiconductors, ceramics, metals, minerals, zeolites etc); properties of surfaces,
and surface reconstructions; chemistry of surfaces; electronic structure (band-structures
and densities of states); optical properties of crystals; properties of point
defects (e.g. vacancies, interstitials and substitutional impurities); extended
defects (e.g. grain boundaries and dislocations); 3D form of charge density
and wavefunctions of a system.
(Licence Details: An agreement in 1999 between Accelrys and UKCP meant that
CASTEP became available free to UK universities)
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CPMD Program
The CPMD code is a plane wave/pseudopotential implementation of Density Functional
Theory, particularly designed for ab-initio molecular dynamics. The main characteristics
are: works with norm conserving or ultrasoft pseudopotentials; LDA, LSD and
the most popular gradient correction schemes; free energy density functional
implementation; isolated systems and system with periodic boundary conditions;
k-points; molecular and crystal symmetry; wavefunction optimization: direct
minimization and diagonalization; geometry optimization: local optimization
and simulated annealing; molecular dynamics: constant energy, constant temperature
and constant pressure; path integral MD; response functions; excited states;
many electronic properties.
(Licence Details: Non-profit organizations can download the code upon the acceptance
of a licence agreement. For-profit organizations please contact 
)
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VASP
VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular
dynamics (MD) using pseudopotentials and a plane wave basis set. The approach
implemented in VAMP/VASP is based on a finite-temperature local-density approximation
(with the free energy as variational quantity) and an exact evaluation of the
instantaneous electronic ground state at each MD-step using efficient matrix
diagonalization schemes and an efficient Pulay mixing. These techniques avoid
all problems occurring in the original Car-Parrinello method which is based
on the simultaneous integration of electronic and ionic equations of motion.
The interaction between ions and electrons is described using ultrasoft Vanderbilt
pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both
techniques allow a considerable reduction of the necessary number of plane-waves
per atom for transition metals and first row elements. Forces and stress can
be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous
groundstate.
(Licence Details: VAMP/VASP is not public domain - if you are interested in
this package please contact Prof. Hafner - 
)
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FHImd
FHImd is a density-functional theory program package employing pseudopotentials
and a plane-waves basis set. This program was first publicly released in 1993
and the last but one version was offered in 1996 (which is still available for
free). In 1998, a new release called FHI98md was published. The code has been
successfully applied in more than 1000 theoretical studies.
(Licence Details: Available for free)
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FHI-aims
FHI-aims (the "Fritz-Haber-Institute ab initio molecular simulations" package) is an efficient,
accurate implementation of all-electron density functional theory and beyond based
on numeric atom-centered orbital basis sets. Hierarchical basis sets for all elements are provided
from fast "light" settings up to the meV-converged total energy limit (for ground state DFT).
Beyond standard DFT-LDA and -GGA, the code supports (for cluster geometries) hybrid functionals,
Hartree-Fock, and post-Hartree-Fock methods such as MP2 and RPA, as well as GW corrections
for single (quasi-)particle states. For ground-state DFT, molecular and periodic systems are supported
on equal footing, including structure relaxation and ab initio molecular dynamics. The code scales well
with system size (up to thousands of atoms) and on massively parallel computer platforms up to thousands
of CPUs (e.g., IBM's BlueGene). A description of the underlying algorithms can be found here:
http://dx.doi.org/10.1016/j.cpc.2009.06.022
Licence Details: FHI-aims is not public domain - if you are interested in this package please
follow the directions at the project website.
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ABINIT Software Project
ABINIT is a package whose main program allows one to find the total energy,
charge density and electronic structure of systems made of electrons and nuclei
(molecules and periodic solids) within Density Functional Theory (DFT), using
pseudopotentials and a planewave basis. ABINIT also includes options to optimise
the geometry according to the DFT forces and stresses, or to perform molecular
dynamics simulation using these forces, or to generate dynamical matrices, Born
effective charges, and dielectric tensors. Excited states can be computed within
the Time-Dependent Density Functional Theory (for molecules, or within Many-Body
Perturbation Theory (the GW approximation). In addition to the main ABINIT code,
different utility programs are provided.
(Licence Details: ABINIT Version 3 is distributed under the GNU General Public
Licence.)
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PWSCF
Plane-Wave Self-Consistent Field is a set of programs for electronic structure
calculations within Density-Functional Theory and Density-Functional Perturbation
Theory, using a Plane-Wave basis set and pseudopotentials.
(Licence Details: PWscf is released under the GNU General Public License.)
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Siesta
Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms)
is both a method and its computer program implementation, to perform electronic
structure calculations and ab initio molecular dynamics simulations of molecules
and solids.
(Licence Details: Version 0.15 of Siesta is available to any member of the academic
community upon request and upon argeement to certain terms and conditions)
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Conquest
CONQUEST is an O(N) density functional code, designed to perform accurate, ab
initio calculations on large numbers of atoms. Using 512 nodes of a Cray T3E,
it was announced at the PsiK2000 conference (August 2000) to be capable of calculations
on 16, 384 atoms. A brief description of density functional theory can be found
here, and a brief description of O(N) techniques, and CONQUEST in particular,
can be found here.
(Licence Details: The code is still under development, but will be available
for general scientific use when released.)
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LMTO
Linear-muffin-tin-orbital programs. (LMTO Electrons, LMTO Phonons, LMTO Magnons)
(Licence Details: Available after accepting a licence agreement)
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ASW
The Augmented Spherical Wave method is based on the Born-Oppenheimer approximation
Density Functional Theory (DFT) and uses the Local Density Approximation (LDA),
the Generalized Gradient Approximation (GGA), the Muffin-Tin Approximation (MTA)
and Atomic Sphere Approximation (ASA). It is an all electron method (core electrons
fully included / full coverage of the periodic table / applicable to metals,
semiconductors and insulators). It is characterized by a minimal basis set (atomic-like
(s, p, d) basis functions / high computational speed / simple interpretation
of results). It allows for scalar-relativistic calculations and spin-restricted
and spin-polarized calculations and is well suited for both closed-packed and
open crystal structures (automated sphere packing - generation of empty spheres,
optimal atomic sphere radii).
(Licence Details: If you are interested in the ASW package please contact Volker
Eyert - 
)
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FLEUR
A project for ab initio atomistic simulations and visualization. The FLAPW-Method
(Full Potential Linearized Augmented Plane Wave Method) is an all-electron method
which within density functional theory is universally applicable to all atoms
of the periodic table and to systems with compact as well as open structures.
It is widely considered to be the most precise electronic structure method in
solid state physics. Due to the all-electron nature of the method, magnetism
is included rigorously and nuclear quantities e.g. isomer shift, hyperfine field,
electric field gradient (EFG), and core level shift are calculated routinely.
Also open systems such as surfaces, clusters or inorganic molecules represent
no basic problem. The capability of calculating the forces exerted on the atoms
within the LAPW method opens the gate to structure optimization and molecular
dynamics and puts this method up on the same category as the widespread pseudopotential
method, but able of treating systems pain-full or unattainable by the pseudopotential
method.
(Licence Details: To access these files you need to get a username and password
by emailing Stefan Blügel - 
)
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DOD-Parallel Tight-Binding Molecular Dynamics
Tight-binding molecular dynamics (TBMD) provides an efficient method for calculating
properties of materials. The advantage of TBMD over classical potential simulations
is that TBMD explicitly incorporates the real electronic structure and bonding
of the material, obtained by an interpolation from a database of first-principles
results.
(Licence Details: All codes require registration)
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CAMPOS
The CAMPOS project is flexible, contains general modules written in Python and
provides a uniform environment for setting up atomistic calculation and visualization
that encapsulates interaction with atomistic simulation tools. This encapsulation
separates code development in layers: people not interested in electronic-structure
nitty-gritties do not have to deal with this at all, python modules deal with
this based on minimal input. On the other hand, people interested in electronic-structure
calculations may focus on the embedded electronic-structure code (DACAPO) and
only have to worry about obeying a well defined input/output protocol with one
Python module.
(Licence Details: Open source)
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PsiMag
Software Repository
The Locally-Self-Consistent Multiple-Scattering (LSMS) Code is a first-principles
computer model that simulates the interactions between electrons and atoms in
magnetic materials. LSMS can be used to perform studies that involve the interactions
between large numbers of atoms (250 to 3000 atoms). LSMS is used to perform
fundamental studies of the atomistic, electronic, and magnetic microstructure
of metals and semiconductors. Such studies include the description of: complex,
disordered states of magnetism, and microstructural defects in metals and semiconductors.
(Licence Details: It is planned for LSMS to be freely available under an OSI
certified license/copyright similar to the Berkeley OpenBSD Copyright.)
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Octopus
OCTOPUS solves the time-dependent Kohn-Sham (TDKS) equation in a non-perturbative
way allowing for the ab initio calculations on electron/ion dynamics in external
electromagnetic fields of arbitrary intensity, shape and frequency. Its central
part is the propagation of the TDKS orbitals in real time and real space. It is
particularly geared to the calculation of nonlinear (and of course also linear)
optical properties. It also allows for the classical motion of ions and it
includes relativistic effects. The code currently works for finite systems. The
implementation for systems periodic in one dimension and finite in the two other
dimensions (i.e. polymers) is nearly completed. The implementation for 3D
periodic solids and the calculation of transport properties are currently in
progress.
(Licence Details: distributed under the GNU General Public Licence)
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CASINO
Quantum Monte Carlo program for highly accurate total energy calculations for
finite and periodic systems.
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FPLO
The FPLO package is a full-potential local-orbital minimum-basis code to solve
the Kohn-Sham equations on a regular lattice using the local spin density approximation
(LSDA). The situation of a chemically disordered structure is covered by a CPA
solver, relativistic effects can be treated in a related 4-component code, and
the LSDA+U formalism is implemented.
(Licence Details: Licence needs to be signed and returned and a fee of EUR 400
paid)
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Wien2K
The program package WIEN2k allows to perform electronic structure calculations
of solids using density functional theory (DFT). It is based on the full-potential
(linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one
among the most accurate schemes for band structure calculations. In DFT the
local (spin) density approximation (LDA) or the improved version of the generalized
gradient approximation (GGA) can be used. WIEN2k is an all-electron scheme including
relativistic effects and has many features.
(Licence Details: Fill in online request form and pay a licence fee of EUR 400
(academic) or EUR 4000 (commercial)
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Atomistix ToolKit
A combination of density functional theory (DFT) and non-equilibrium Green's function methods makes Atomistix ToolKit an efficient and powerful tool for calculating and understanding intrinsic properties of nanoscale systems.
Atomistix ToolKit is a further development of the TranSIESTA method.
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Crystal
The CRYSTAL program computes the electronic structure of periodic systems within
Hartree Fock, density functional or various hybrid approximations. The Bloch
functions of the periodic systems are expanded as linear combinations of atom
centred Gaussian functions. Powerful screening techniques are used to exploit
real space locality. The code may be used to perform consistent studies of the
physical, electronic and magnetic structure of molecules, polymers, surfaces
and crystalline solids.
The program can automatically handle space symmetry (230 space groups, 80 two-sided
plane groups, 99 rod groups, 45 point groups are available ). Point symmetries
compatible with translation symmetry are provided for molecules.
Input tools allow the generation of a slab (2D system), or a cluster (0D system),
from a 3D crystalline structure, the elastic distortion of the lattice or the
creation of a supercell with a defect .
The program can perform Restricted Closed Shell, Restricted Open Shell, and
Unrestricted calculations. All-electron and valence-only basis sets with effective
core pseudo-potentials are allowed.
(Licence Details: Sign a licence agreement and pay licence fee of acadmic/non-profit/for-profit
EUR 750/1800/5000)
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BAND
BAND, which is part of the Amsterdam Density Functional (ADF) package, is a
full-potential LCAO DFT code for general periodicity: molecules, linear chains,
surfaces, and solids. BAND uses Slater and numerical orbital basis sets, which
can be all-electron. Relativistic effects are included through the accurate ZORA
method (scalar and spin-orbit effects). BAND is an accurate code that can
reliably deal with systems in the whole periodic table. BAND can calculate
optical spectra using Time-Dependent DFT. Academic pricing information is
available on http://www.scm.com.
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xband
A graphical user interface for band structure calculations xband is a graphical user interface (GUI)
that supplies a number of basic functionalities to facilitate the use of a band structure program.
One of the most tedious step of a band structure calculation is usually setting up the input file.
xband simplifies this by creating a system file, that contains all information on the
atomic configuration and geometry of a system. Various ways of visualisation are supplied to document or
check the created atomic configuration that makes use of the program rasmol. The system file is independent of the
program package used and can be stored and retrieved again later. Calling a band structure program package allows to set
up specific input files using the information stored in a system file. In addition program execution can be prepared and
initiated in various ways.
The resulting output files can be printed, catenated or edited while data files can be further
processed using the program plot to create xmgrace graphics files. Although xband has been developed primarily to
support the use of the
SPRKKR package of H. Ebert et al. (see Munich SPR-KKR
band structure program package) it can easily be modified to support other packages as well.
xband can be obtained after registration (http://olymp.phys.chemie.uni-muenchen.de/ak/ebert/xband.html) free of charge via email.
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SPRKKR
Munich SPR-KKR band structure program package:
The SPRKKR-package allows to calculate the electronic structure of arbitrary three-dimensional
periodic systems, including in particular systems with chemical disorder. The treatment of
two dimensional periodic systems (e.g. surfaces) can be done by using an auxiliary
system having three dimensional periodicity or by making use of the cluster approximation
(for a more appropriate approach see: SPR-TB-KKR band
structure program package)
Electronic structure calculations can be done in a non-relativistic, scalar-relativistic as
well as fully relativistic mode. In the scalar-relativistic mode paramagnetic as well
as spin-polarised systems can be treated, including non-collinear spin structures and arbitrary spin spirals.
In the fully relativistic mode, paramagnetic as well as spin-polarised systems with an arbitrary spin configuration
can be dealt with. On the basis of the electronic structure calculation many different
properties can be investigated by means of the SPRKKR-package, with a strong emphasise on
response functions and spectroscopic properties including dichroic effects. These type of calculations are in general
restricted to the fully relativistic mode.
The program is available to interested users under conditions described in the licence agreement form
that should be signed and sent via Fax or ordinary mail to H. Ebert.
A brief description of the planned application has been added to see whether the Munich SPR-KKR package is suitable or not.
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SPR-TB-KKR
SPR-TB-KKR band structure program package:
The SPR-TB-KKR program package is a collection of electronic structure programs that allows to deal with nearly any 3D-
and 2D- systems making
use of the screened or tight-binding (TB) KKR-formalism as developed and described by R. Zeller et al. ( Phys. Rev. B 52,
8807 (1995)). A separate
program allows in addition to deal with commensurate 0D-subsystems embedded in a 3D- or 2D-host system.
The package originates from the TB-KKR package developed by the group of P.H.
Dederichs; in particular B. Drittler, P. Mavropoulos, N. Papanikolaou, K. Wildberger and R. Zeller. The main features and
functionalities of the
Munich SPR-KKR-package, as for example the spin-polONETEP (Order-N Electronic
Total Energy Package) is a linear-scaling code for quantum-mechanical
calculations based on density-functional theory.arised relativistic mode, CPA alloy approach, non-collinear magnetism,
relativistic transport and the
LSDA+U mode, have been introduced by H. Ebert, J. Minar and V. Popescu in collaboration with
P.H. Dederichs' group.
The program is available to interested users under conditions described in the licence agreement form. As application of
the complex package
requires a certain amount of experience access is given only to experienced users. Applications for a licence should be
sent via Fax or ordinary mail
to H. Ebert
including the signed licence agreement form
and a brief description of the planned investigations.
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Exciting
exciting is developer-friendly through a clean and fully documented programming style, a modern source-code management,
a dynamical build system, and automated tests. At the same time it is user-friendly, comprising various tools to create
and validate input files and to analyze results.
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ELK FP-LAPW Code"
An all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features.
Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network,
the code is designed to be as simple as possible so that new developments in the field of density functional theory
(DFT) can be added quickly and reliably. The code is freely available under the GNU General Public License.
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Onetep
ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for
quantum-mechanical calculations based on density-functional theory.
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Titus codes
Atomistic Simulation Centre at Queen's University Belfast have several electronic
structure codes including LMTO code from M. van Schilfgaarde, A.T.Paxton, J. Klepeis and M. Methfessel
and Full-potential program lmf from M. Methfessel, Mark van Schilfgaarde, and R. A. Casali.
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PEtot
PEtot code is a planewave pseudopotential DFT code for large system
calculations. It uses both norm conserving and ultrasoft pseudopotentials. It
deploys three levels of parallelizations:on planewave G-vector, on band index,
and on k-points. It has several options for wavefunction solutions, including
band-by-band, all-band conjugate gradient, and all band DIIS method. It can be
scaled to thousands of processors. It can calculate both periodic systems and
isolated systems (for Poission equation). It can be used to relax the atomic
positions. It is written in Fortran 90 with MPI for communications. The source
codes are available for download. A norm conserving pseudopotential library
generated from J.L. Martins's program and an ultrasoft pseudopotential library
generated from D. Vanderbilt's program are also included in the downloadable
package.K.
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BigDFT
BigDFT is a DFT
massively parallel electronic structure code using a wavelet basis set.
Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in
our implementation).Thanks to our Poisson solver based on a Green function formalism,
periodic systems, surfaces and isolated systems can be simulated with
the proper boundary conditions. The code BigDFT is available in ABINIT but can also be
downloaded in a standalone version. The Poisson solver can also be downloaded and used independently. The Poisson solver
is integrated in ABINIT, octopus and CP2K.
(Licence Details: BigDFT Version 1.3 is distributed under the GNU General Public
Licence.)
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PHON
The program PHON calculates force constant matrices and phonon frequencies in crystals. From the frequencies it also calculates various thermodynamic quantities, like the Helmholtz free energy, the entropy, the specific heat and the internal energy of the harmonic crystal. The procedure is based on the small displacement method, and can be used in combination with any program capable to calculate forces on the atoms of the crystal.
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YAMBO
Yambo is a FORTRAN/C code for Many-Body calculations in solid state
and molecular physics. Yambo relies on the Kohn-Sham wavefunctions
generated by two DFT public codes: abinit, and PWscf. The code was
originally developed in the Condensed Matter Theoretical Group of the
Physics Department at the University of Rome "Tor Vergata" by Andrea
Marini. Previous to its release under the GPL license, yambo was known
as SELF.
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JDFTx
JDFTx is a plane-wave density functional
code designed for Joint Density Functional Theory (JDFT), a framework
for ab initio calculations of electronic systems in contact with
liquid environments.
JDFTx evolved from an earlier in-house research code in the Arias
research group at Cornell called DFT++, but at this point has been
almost entirely rewritten in a modern object oriented framework taking
advantage of C++11 for expressive code with advanced memory
management, and CUDA for leveraging the computational power of
GPUs. See [Compiling] for details on unlocking various features.
Unlike most other electronic structure codes, JDFTx performs total
energy minimization using analytically continued energy functionals
implemented within the algebraic formulation described in the above
references, rather than density-mixing SCF schemes. Hence our motto
"Our SCF never diverges, because we don't do SCF". This might be
advantageous for vanilla DFT calculations in some cases (try your
problematic systems out!), but it is quite important for reliable
convergence in the presence of liquids, particularly with charged
systems.
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