Difference between revisions of "Documentation:Particle in a box"
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* Salvatore Manmana ([mailto:salva@theo3.physik.unistuttgart.de salva@theo3.physik.unistuttgart.de])  * Salvatore Manmana ([mailto:salva@theo3.physik.unistuttgart.de salva@theo3.physik.unistuttgart.de])  
−  * Ian McCulloch ([mailto:ianmcc@  +  * Ian McCulloch ([mailto:ianmcc@physics.uq.edu.au ianmcc@physics.uq.edu.au]) 
* [http://www.itp.phys.ethz.ch/staff/troyer/ Matthias Troyer] ([mailto:troyer@compphys.org troyer@compphys.org])  * [http://www.itp.phys.ethz.ch/staff/troyer/ Matthias Troyer] ([mailto:troyer@compphys.org troyer@compphys.org])  
* Reinhard Noack ([mailto:reinhard.noack@physik.unimarburg.de reinhard.noack@physik.unimarburg.de])  * Reinhard Noack ([mailto:reinhard.noack@physik.unimarburg.de reinhard.noack@physik.unimarburg.de]) 
Latest revision as of 12:28, 8 January 2008
Contents
ALPS application: noninteracting DMRG
The noninteracting DMRG package is one of the applications of the ALPS project. It provides a generic implementation of a simplified DMRG program for noninteracting quantum systems, basing on the example program presented in [1].
The application supports the simulation of tightbinding systems and extended tightbinding systems (e.g. with nextnearest neighbour hopping, external local potentials, ...) on arbitrary lattices. It calculates the ground state energy and the ground state wavefunction of the system. Note that it is not possible to handle interaction terms using this program.
This program is not really intended to be a serious calculation tool  instead its main purpose is to illustrate how the DMRG method works via a simple noninteracting problem. To this end, the comments in the source code itself should be helpful.
Running a simulation
In order to run a simulation, one needs to create a parameter file, e.g.
LATTICE_LIBRARY = "lattices.xml" LATTICE = "chain lattice" L = 20 SWEEPS = 100 OUTPUT_LEVEL = 1 WAVEFUNCTION_FILE = "psi.dat" t = 1.2 V = 0
These parameters describe a calculation for a single particle tightbinding model using the "chain lattice" defined in the lattices.xml file. The "chain lattice" defines a 1D periodic lattice of length given by the parameter L (specified in this example as L=20). The hopping parameter t acts between the bonds of the lattice, thus the lattice effectively specifies the boundary condition (for the "chain lattice", this is periodic). As is typical for DMRG, open boundary conditions are more efficient and converge in far fewer sweeps than periodic boundaries. This simulation will carry out 100 complete DMRG sweeps. The variable OUTPUT_LEVEL specifies the amount of debug information produced during the sweeps, a higher number for more information. To start the calculation, make sure that the lattice library "lattices.xml" is in the current directory and simply execute simple_dmrg < parameters. The resultant wavefunction is written to standard output as well as to the output file specified by WAVEFUNCTION_FILE.
Input parameters
The simulation is controlled by the following input parameters that can be specified in the parameter file:
Name  Default  Description 
LATTICE_LIBRARY  lattices.xml  path to a file containing lattice descriptions 
LATTICE  name of the lattice  
t 
1  strength of nearestneighbour hopping term 
t# 
0 
hopping parameter on a bond with type # (#=0,1,...) 
V 
0 
local potential applied to all sites 
V# 
0 
local potential on a site with
type # (#=1,2,...) 
SWEEPS 
number of finitesystemsweeps 

OUTPUT_LEVEL 
1 
amount of output information
during the sweeps 
WAVEFUNCTION_FILE 
output file 

PRECISION 
10 
precision for the output stream 
System properties: boundary conditions and extension
The boundary conditions and the extension (in one or higher dimensions) are described in the lattice library.
Nextnearestneighbour hopping terms
Hopping terms to other than the nearest neighbour sites can be specified by using a different unit cell when specifying the lattice. The different hopping terms should correspond to different bond types with the hopping parameter controlled by t# in the parameter file. t0 defaults to t, all other t# default to 0.
Local potential
The parameter V specifies a function that is used for an external potential.
A uniform additional potential is specified by a single number
describing its strength, but a more interesting case is to have a
spatially varying potential whereby V as a function of the
coordinates of the lattice sites.
The following parameter file
e.g. simulates a particle in a onedimensional harmonic potential:
LATTICE_LIBRARY = "lattices.xml" LATTICE = "chain lattice" L = 200 SWEEPS = 20 V = 4 * (x/L  0.5) * (x/L  0.5)
A periodic potential can be specified by its fourier series expansion. For example, a triangular potential with width N/L is specified approximately as by
K = 2*3.1415927*N/L V = cos(K*x) + cos(3*K*x) / 9 + cos(5*K*x) / 25 + cos(7*K*x) / 36
Note that V specifies the external potential which is applied to every site of the lattice. It is also possible to assing a potential only to certain site types, which is done by specifing a function V# (with # being site type specified in the lattice description). If a V# potential is defined, it is added to the global potential V for the relevant sites.
Again, for periodic systems or complex potentials, the convergence can be quite slow; for the triangular potential, 100 sweeps is enough to get good convergence for 40 sites with N=4, but compare this with 100 sites and N=10. This is partly due to the simplistic way the wavefunction is constructed prior to the first proper DMRG sweep.
Output
The output is controlled by the parameters OUTPUT_LEVEL, WAVEFUNCTION_FILE, and PRECISION.
The OUTPUT_LEVEL parameter can range from 0 to 4. The higher the value,
the higher the amount of information produced during the finite system
sweeps. The default is 1, which shows the energy at the end of every
sweep.
Level 4 produces a large amount of output and is useful only for
debugging or following the details of the calculation very closely.
The output file is specified by WAVEFUNCTION_FILE, and the parameter PRECISION sets the precision of the printed results. The WAVEFUNCTION_FILE is formatted in a way that it can be directly plotted using xmgrace, e.g. "xmgrace psi.dat".
Measurements
Within this simple dmrg application, only the ground state energy and ground state wavefunction are calculated. Observables can be calculated afterwards basing on the output wavefunction.
License
The license allows the use of the applications for noncommercial scientific use provided that the use of the ALPS applications and libraries is acknowledged and referenced in any scientific publication, as discussed in this license file.
Questions and request for support
can be addressed to Salvatore Manmana or to Ian McCulloch.
Contributions and feature requests
We appreciate hearing your requests for additional features and also welcome any contributions to the ALPS project.
Contributors
The following persons have contributed to the noninteracting dmrg application:
 Salvatore Manmana (salva@theo3.physik.unistuttgart.de)
 Ian McCulloch (ianmcc@physics.uq.edu.au)
 Matthias Troyer (troyer@compphys.org)
 Reinhard Noack (reinhard.noack@physik.unimarburg.de)
References
[1] Chapter 3 of "Density Matrix Renormalization  A New Numerical Method in Physics",
edited by I. Peschel, X. Wang, M. Kaulke, and K. Hallberg (Springer, Berlin, 1999)
copyright (c) 20022004 by Matthias Troyer