Available Electronic Structure Codes
Vanderbilt Ultra-Soft Pseudopotential
CASTEP
CPMD Program
DOD-Plane Wave
VASP
FHImd
ABINIT Software Project
PWSCF
Siesta
Conquest
LMTO
ASW
FLEUR
DOD-Parallel Tight-Binding Molecular Dynamics
CAMPOS
PsiMag Software Repository
Octopus
CASINO
FPLO
Wien2K
CPMD
Atomistix ToolKit
Crystal
Band
xband
SPR-KKR
SPR-TB-KKR
Exciting
Onetep
TITUS codes
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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DOD-Plane Wave
DoD Planewave is a general purpose scalable planewave basis density functional
code developed as part of the CHSSI program of the DoD HPCMO. The code treats
insulators, semiconductors, metals and magnetic materials, with general symmetry.
The zone sampling may be done with the Gamma point only, with special k-points
or with general user specified k-points. The present version (DoD Planewave
v3.xx) performs self-consistent electronic structure, total energy and force
calculations within the local density approximation. It is also capable of automated
structure optimization and molecular dynamics simulations. Starting v3.00 the
dynamic memory allocation is fully implemented to DoD Planewave and the dimension
files are no longer needed for compilation.
(Licence Details: DoD Planewave is free of charge. Source code is provided.
Contact D.J. Singh - 
-
for access.)
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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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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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CPMD
The CPMD code is a parallelized plane wave/pseudopotential implementation of
Density Functional Theory, particularly designed for ab-initio molecular dynamics.
(Licence Details: Free to non-profit organisations after accepting a licence
agreement)
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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-polarised 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
A full-potential linearised augmented-planewave (FP-LAPW) code with many
advanced features. Written mainly at Karl-Franzens-Universität Graz as a
milestone of the EXCITING EU Research and Training Network, the code is designed
to be as developer-friendly 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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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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