Add files via upload

README.md

@@ -0,0 +1,33 @@
+# Swan
+An open-source C++ software for nanoscale quantum electron transport simulations 
+
+**Swan** (**S**elf-consistent **wan**nier-function-based quantum transport solver) is an open-source C++ software suitable for large-scale atomistic simulations of electronic structure and transport properties in nano-devices.
+By using a Wannier function basis to accurately describe the electronic bands, our code is able to efficiently model device structures with first-principles accuracy at a minimal cost of tight-binding calculations.
+It couples the Keldysh non-equilibrium Green's function formalism and Poisson solver to generate the inhomogeneous charge densities self-consistently with the electrostatic potential profile for the simulated device region. The parallel implementation of the code uses the standard Message Passing Interface (MPI).
+
+For more details, please refer to the related paper "Quantum electron transport in ohmic edge contacts between two-dimensional materials" ([https://arxiv.org/abs/1811.02135](https://arxiv.org/abs/1811.02135)).
+
+Author: Wushi Dong ([email protected]) of the Physics Department at The University of Chicago. (Advisor: Peter B. Littlewood)
+
+The author would like to acknowledge the C++ linear algebra library Armadillo.
+
+# Installation
+
+Please install the Armadillo package via the download page:
+
+[http://arma.sourceforge.net/download.html](http://arma.sourceforge.net/download.html)
+
+Then install Swan by running the installation file provided in the package:
+
+```
+sh install.sh
+```
+
+# Example run
+
+To demonstrate the usage of our code, we provide an example run which simulates the 2D edge contact structure studied in our paper ([https://arxiv.org/abs/1811.02135](https://arxiv.org/abs/1811.02135)). To run this example:
+
+```
+cd example_run/
+sh run.sh
+```

example_run/input_files/fixed_charge_Gr.txt

@@ -0,0 +1,60 @@
+1	3.998079
+2	3.998477
+3	0
+4	3.998555
+5	3.998606
+6	0
+7	3.998762
+8	3.998751
+9	0
+10	3.999229
+11	3.998998
+12	0
+13	3.999112
+14	3.998977
+15	0
+16	3.998929
+17	3.998898
+18	0
+19	3.998896
+20	3.998876
+21	0
+22	3.998996
+23	3.998955
+24	0
+25	3.998971
+26	3.998932
+27	0
+28	3.998901
+29	3.998872
+30	0
+31	3.998874
+32	3.998845
+33	0
+34	3.998887
+35	3.998848
+36	0
+37	3.998852
+38	3.998811
+39	0
+40	3.998785
+41	3.998744
+42	0
+43	3.998733
+44	3.998686
+45	0
+46	3.998691
+47	3.998628
+48	0
+49	3.998587
+50	3.998511
+51	0
+52	3.998439
+53	3.998336
+54	0
+55	3.998228
+56	3.998046
+57	0
+58	3.997839
+59	3.996911
+60	0

example_run/input_files/fixed_charge_Gr_n-doped.txt

@@ -0,0 +1,60 @@
+1	4.00116
+2	4.001204
+3	0
+4	4.001185
+5	4.001144
+6	0
+7	4.001244
+8	4.001183
+9	0
+10	4.001634
+11	4.001371
+12	0
+13	4.001469
+14	4.00131
+15	0
+16	4.00125
+17	4.001199
+18	0
+19	4.001194
+20	4.001158
+21	0
+22	4.001285
+23	4.001231
+24	0
+25	4.001247
+26	4.001198
+27	0
+28	4.001164
+29	4.001127
+30	0
+31	4.001131
+32	4.001096
+33	0
+34	4.001151
+35	4.001108
+36	0
+37	4.001117
+38	4.001074
+39	0
+40	4.00105
+41	4.001012
+42	0
+43	4.001009
+44	4.000969
+45	0
+46	4.000996
+47	4.000946
+48	0
+49	4.000925
+50	4.000871
+51	0
+52	4.000829
+53	4.000767
+54	0
+55	4.000719
+56	4.000619
+57	0
+58	4.000518
+59	3.99994
+60	0

example_run/input_files/fixed_charge_MoS2_1e14.txt

@@ -0,0 +1,60 @@
+1	13.86526
+2	28.43596
+3	0
+4	13.81668
+5	28.4258
+6	0
+7	13.81519
+8	28.42564
+9	0
+10	13.80917
+11	28.42232
+12	0
+13	13.81585
+14	28.42529
+15	0
+16	13.8105
+17	28.42242
+18	0
+19	13.81665
+20	28.42533
+21	0
+22	13.81092
+23	28.42257
+24	0
+25	13.81719
+26	28.42543
+27	0
+28	13.81131
+29	28.42264
+30	0
+31	13.81739
+32	28.42545
+33	0
+34	13.81117
+35	28.42255
+36	0
+37	13.81701
+38	28.42538
+39	0
+40	13.81071
+41	28.42237
+42	0
+43	13.81639
+44	28.42532
+45	0
+46	13.81008
+47	28.42227
+48	0
+49	13.81474
+50	28.42527
+51	0
+52	13.80892
+53	28.42342
+54	0
+55	13.81972
+56	28.43071
+57	0
+58	13.83765
+59	28.45559
+60	0

example_run/input_files/fixed_charge_MoS2_2e14.txt

@@ -0,0 +1,60 @@
+1	14.05933
+2	28.50567
+3	0
+4	13.99791
+5	28.49831
+6	0
+7	14.0013
+8	28.49455
+9	0
+10	13.99054
+11	28.49616
+12	0
+13	14.00216
+14	28.49572
+15	0
+16	13.99277
+17	28.49802
+18	0
+19	14.00282
+20	28.49661
+21	0
+22	13.99364
+23	28.49894
+24	0
+25	14.00342
+26	28.49708
+27	0
+28	13.99458
+29	28.49933
+30	0
+31	14.00355
+32	28.49706
+33	0
+34	13.9945
+35	28.49928
+36	0
+37	14.00287
+38	28.49657
+39	0
+40	13.9938
+41	28.49877
+42	0
+43	14.00228
+44	28.49568
+45	0
+46	13.99319
+47	28.49748
+48	0
+49	14.00013
+50	28.49395
+51	0
+52	13.99147
+53	28.49701
+54	0
+55	14.00447
+56	28.49873
+57	0
+58	14.02444
+59	28.53339
+60	0

example_run/input_files/fixed_charge_MoS2_3e14.txt

@@ -0,0 +1,60 @@
+1	14.24106
+2	28.58221
+3	0
+4	14.17679
+5	28.57727
+6	0
+7	14.18431
+8	28.57382
+9	0
+10	14.17475
+11	28.57878
+12	0
+13	14.18746
+14	28.57669
+15	0
+16	14.17897
+17	28.5822
+18	0
+19	14.1884
+20	28.57784
+21	0
+22	14.17967
+23	28.58321
+24	0
+25	14.1881
+26	28.57816
+27	0
+28	14.18006
+29	28.58353
+30	0
+31	14.18779
+32	28.57807
+33	0
+34	14.18025
+35	28.58358
+36	0
+37	14.1877
+38	28.57764
+39	0
+40	14.18049
+41	28.58327
+42	0
+43	14.18745
+44	28.57652
+45	0
+46	14.17991
+47	28.58129
+48	0
+49	14.18378
+50	28.57316
+51	0
+52	14.17617
+53	28.57841
+54	0
+55	14.18297
+56	28.57451
+57	0
+58	14.20621
+59	28.61332
+60	0

example_run/input_files/fixed_charge_MoS2_4e14.txt

@@ -0,0 +1,60 @@
+1	14.44668
+2	28.65786
+3	0
+4	14.3872
+5	28.65874
+6	0
+7	14.40239
+8	28.65214
+9	0
+10	14.39585
+11	28.66233
+12	0
+13	14.41346
+14	28.65448
+15	0
+16	14.40289
+17	28.66459
+18	0
+19	14.41865
+20	28.65444
+21	0
+22	14.40529
+23	28.66449
+24	0
+25	14.42047
+26	28.65414
+27	0
+28	14.40625
+29	28.66451
+30	0
+31	14.42051
+32	28.65403
+33	0
+34	14.4063
+35	28.66448
+36	0
+37	14.41919
+38	28.65407
+39	0
+40	14.40512
+41	28.66451
+42	0
+43	14.41628
+44	28.65439
+45	0
+46	14.40156
+47	28.66324
+48	0
+49	14.4086
+50	28.65235
+51	0
+52	14.39217
+53	28.65954
+54	0
+55	14.3964
+56	28.65172
+57	0
+58	14.41062
+59	28.69161
+60	0