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1

Maximally localized Wannier functions: Theory and applications

Marzari, Nicola, Mostofi, Arash A., Yates, Jonathan R., Souza, Ivo, Vanderbilt, David

Journal:

Review of Modern Physics

Year:

2012

Language:

english

File:

PDF, 6.04 MB

english, 2012

2

Ansa cervicalis as a variant of spinal accessory nerve plexus: A case report

Amir Afshin Khaki, Ghaffar Shokouhi, Mohammadali Mohajel Shoja, Ramin Mostofi Zadeh Farahani, Sina Zarrintan, Arash Khaki, Hasan Montazam, Asghar Tanoomand, R. Shane Tubbs

Journal:

Clinical Anatomy

Year:

2006

Language:

english

File:

PDF, 188 KB

english, 2006

3

Implementation of linear-scaling plane wave density functional theory on parallel computers

Chris-Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi, Mike C. Payne

Journal:

physica status solidi (b)

Year:

2006

Language:

english

File:

PDF, 772 KB

english, 2006

4

Combining embedded mean-field theory with linear-scaling density-functional theory

Prentice, Joseph C A, Charlton, Robert J, Mostofi, Arash A., Haynes, Peter D

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 3.16 MB

english, 2019

5

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Mostofi, Arash A., Yates, Jonathan R., Pizzi, Giovanni, Lee, Young-Su, Souza, Ivo, Vanderbilt, David, Marzari, Nicola

Journal:

Computer Physics Communications

Year:

2014

Language:

english

File:

PDF, 201 KB

english, 2014

6

Accelerated simulations of aromatic polymers: application to polyether ether ketone (PEEK)

Broadbent, Richard J., Spencer, James S., Mostofi, Arash A., Sutton, Adrian P.

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 867 KB

english, 2014

7

wannier90: A tool for obtaining maximally-localised Wannier functions

Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee, Ivo Souza, David Vanderbilt, Nicola Marzari

Journal:

Computer Physics Communications

Year:

2008

Language:

english

File:

PDF, 488 KB

english, 2008

8

Automated quantum conductance calculations using maximally-localised Wannier functions

Matthew Shelley, Nicolas Poilvert, Arash A. Mostofi, Nicola Marzari

Journal:

Computer Physics Communications

Year:

2011

Language:

english

File:

PDF, 805 KB

english, 2011

9

Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Chris J. Pickard, Mike C. Payne

Journal:

Computer Physics Communications

Year:

2001

Language:

english

File:

PDF, 120 KB

english, 2001

10

Total-energy calculations on a real space grid with localized functions and a plane-wave basis

Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, Mike C. Payne

Journal:

Computer Physics Communications

Year:

2002

Language:

english

File:

PDF, 215 KB

english, 2002

11

ONETEP: linear-scaling density-functional theory with local orbitals and plane waves

Peter D. Haynes, Chris-Kriton Skylaris, Arash A. Mostofi, Mike C. Payne

Journal:

physica status solidi (b)

Year:

2006

Language:

english

File:

PDF, 633 KB

english, 2006

12

Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals

Hine, Nicholas, Robinson, Mark, Haynes, Peter, Skylaris, Chris-Kriton, Payne, Mike, Mostofi, Arash

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 474 KB

english, 2011

13

Introducing ONETEP: Linear-scaling density functional simulations on parallel computers

Skylaris, Chris-Kriton, Haynes, Peter D., Mostofi, Arash A., Payne, Mike C.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.42 MB

english, 2005

14

System-size convergence of point defect properties: The case of the silicon vacancy

Corsetti, Fabiano, Mostofi, Arash A.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 620 KB

english, 2011

15

Subspace representations in ab initio methods for strongly correlated systems

O’Regan, David D., Payne, Mike C., Mostofi, Arash A.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 690 KB

english, 2011

16

A converse approach to the calculation of NMR shielding tensors

Thonhauser, T., Ceresoli, D., Mostofi, Arash A., Marzari, Nicola, Resta, R., Vanderbilt, David

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 374 KB

english, 2009

17

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code

Skylaris, Chris-Kriton, Haynes, Peter D, Mostofi, Arash A, Payne, Mike C

Journal:

Journal of Physics Condensed Matter

Year:

2008

Language:

english

File:

PDF, 1.86 MB

english, 2008

18

A first-principles study of As doping at a disordered Si–SiO 2 interface

Corsetti, Fabiano, Mostofi, Arash A

Journal:

Journal of Physics Condensed Matter

Year:

2014

Language:

english

File:

PDF, 578 KB

english, 2014

19

Nonorthogonal generalized Wannier function pseudopotential plane-wave method

Skylaris, Chris-Kriton, Mostofi, Arash A., Haynes, Peter D., Diéguez, Oswaldo, Payne, Mike C.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 322 KB

english, 2002

20

Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities

O’Regan, David D., Payne, Mike C., Mostofi, Arash A.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 174 KB

english, 2012

21

Improving the conductance of carbon nanotube networks through resonant momentum exchange

Bell, Robert A., Payne, Michael C., Mostofi, Arash A.

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 566 KB

english, 2014

22

with full local orbital optimization

O’Regan, David D., Hine, Nicholas D. M., Payne, Mike C., Mostofi, Arash A.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 353 KB

english, 2012

23

Preconditioned iterative minimization for linear-scaling electronic structure calculations

Mostofi, Arash A., Haynes, Peter D., Skylaris, Chris-Kriton, Payne, Mike C.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 343 KB

english, 2003

24

using nonorthogonal generalized Wannier functions

O’Regan, David D., Hine, Nicholas D. M., Payne, Mike C., Mostofi, Arash A.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 154 KB

english, 2010

25

Negative-U properties for substitutional Au in Si

Corsetti, Fabiano, Mostofi, Arash A.

Journal:

EPL (Europhysics Letters)

Year:

2014

Language:

english

File:

PDF, 845 KB

english, 2014

26

Dimensionality of Carbon Nanomaterials Determines the Binding and Dynamics of Amyloidogenic Peptides: Multiscale Theoretical Simulations

Todorova, Nevena, Makarucha, Adam J., Hine, Nicholas D. M., Mostofi, Arash A., Yarovsky, Irene, Briggs, James M.

Journal:

PLoS Computational Biology

Year:

2013

Language:

english

File:

PDF, 6.31 MB

english, 2013

27

Electronic transport calculations in the onetep code: Implementation and applications

Bell, Robert A., Dubois, Simon M.-M., Payne, Michael C., Mostofi, Arash A.

Journal:

Computer Physics Communications

Year:

2015

Language:

english

File:

PDF, 1.12 MB

english, 2015

28

Calculating dispersion interactions using maximally localized Wannier functions

Andrinopoulos, Lampros, Hine, Nicholas D. M., Mostofi, Arash A.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.88 MB

english, 2011

29

Does water dope carbon nanotubes?

Bell, Robert A., Payne, Michael C., Mostofi, Arash A.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.10 MB

english, 2014

30

Using ONETEP for accurate and efficient density functional calculations

Skylaris, Chris-Kriton, Haynes, Peter D, Mostofi, Arash A, Payne, Mike C

Journal:

Journal of Physics Condensed Matter

Year:

2005

Language:

english

File:

PDF, 1.53 MB

english, 2005

31

Symmetry Switching of Negative Thermal Expansion by Chemical Control

Senn, Mark S., Murray, Claire A., Luo, Xuan, Wang, Lihai, Huang, Fei-Ting, Cheong, Sang-Wook, Bombardi, Alessandro, Ablitt, Chris, Mostofi, Arash A., Bristowe, Nicholas C.

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 740 KB

english, 2016

32

Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes

Elliott, Joshua D., Poli, Emiliano, Scivetti, Ivan, Ratcliff, Laura E., Andrinopoulos, Lampros, Dziedzic, Jacek, Hine, Nicholas D. M., Mostofi, Arash A., Skylaris, Chris-Kriton, Haynes, Peter D., Teob

Journal:

Advanced Science

Year:

2016

Language:

english

File:

PDF, 1.42 MB

english, 2016

33

Molecular Model for HNBR With Tunable Cross-Link Density

Molinari, Nicola, Khawaja, Musab, Sutton, Adrian P., Mostofi, Arash A.

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 654 KB

english, 2016

34

First-principles multiscale modelling of charged adsorbates on doped graphene

Corsetti, Fabiano, Mostofi, Arash A, Lischner, Johannes

Journal:

Year:

2017

Language:

english

File:

PDF, 540 KB

english, 2017

35

Spatially resolving density-dependent screening around a single charged atom in graphene

Wong, Dillon, Corsetti, Fabiano, Wang, Yang, Brar, Victor W., Tsai, Hsin-Zon, Wu, Qiong, Kawakami, Roland K., Zettl, Alex, Mostofi, Arash A., Lischner, Johannes, Crommie, Michael F.

Journal:

Physical Review B

Year:

2017

Language:

english

File:

PDF, 719 KB

english, 2017

36

The origin of uniaxial negative thermal expansion in layered perovskites

Ablitt, Chris, Craddock, Sarah, Senn, Mark S., Mostofi, Arash A., Bristowe, Nicholas C.

Journal:

npj Computational Materials

Year:

2017

Language:

english

File:

PDF, 1.23 MB

english, 2017

37

ChemInform Abstract: Symmetry Switching of Negative Thermal Expansion by Chemical Control.

Senn, Mark S., Murray, Claire A., Luo, Xuan, Wang, Lihai, Huang, Fei-Ting, Cheong, Sang-Wook, Bombardi, Alessandro, Ablitt, Chris, Mostofi, Arash A., Bristowe, Nicholas C.

Journal:

Year:

2016

Language:

english

File:

PDF, 22 KB

english, 2016

38

Tuning electronic properties of transition-metal dichalcogenides via defect charge

Aghajanian, Martik, Mostofi, Arash A., Lischner, Johannes

Journal:

Scientific Reports

Year:

2018

Language:

english

File:

PDF, 2.71 MB

english, 2018

39

Microscopy of hydrogen and hydrogen-vacancy defect structures on graphene devices

Wong, Dillon, Wang, Yang, Jin, Wuwei, Tsai, Hsin-Zon, Bostwick, Aaron, Rotenberg, Eli, Kawakami, Roland K., Zettl, Alex, Mostofi, Arash A., Lischner, Johannes, Crommie, Michael F.

Journal:

Physical Review B

Year:

2018

Language:

english

File:

PDF, 1.00 MB

english, 2018

40

Control of Uniaxial Negative Thermal Expansion in Layered Perovskites by Tuning Layer Thickness

Ablitt, Chris, Mostofi, Arash A., Bristowe, Nicholas C., Senn, Mark S.

Journal:

Frontiers in Chemistry

Year:

2018

Language:

english

File:

PDF, 2.41 MB

english, 2018

41

Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites

Gołębiowski, Jacek R., Kermode, James R., Mostofi, Arash A., Haynes, Peter D.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.74 MB

english, 2018

42

Twist-angle sensitivity of electron correlations in moiré graphene bilayers

Goodwin, Zachary A. H., Corsetti, Fabiano, Mostofi, Arash A., Lischner, Johannes

Journal:

Physical Review B

Year:

2019

Language:

english

File:

PDF, 697 KB

english, 2019

43

Twist-angle sensitivity of electron correlations in moiré graphene bilayers

Goodwin, Zachary A. H., Corsetti, Fabiano, Mostofi, Arash A., Lischner, Johannes

Journal:

Physical Review B

Year:

2019

File:

PDF, 697 KB

2019

44

Combining embedded mean-field theory with linear-scaling density-functional theory

Prentice, Joseph C A, Charlton, Robert J, Mostofi, Arash A., Haynes, Peter D

Journal:

Journal of Chemical Theory and Computation

Year:

2019

File:

PDF, 3.16 MB

2019

45

Attractive electron-electron interactions from internal screening in magic-angle twisted bilayer graphene

Goodwin, Zachary A. H., Corsetti, Fabiano, Mostofi, Arash A., Lischner, Johannes

Journal:

Physical Review B

Year:

2019

File:

PDF, 1.54 MB

2019

46

Tolerance Factor Control of Uniaxial Negative Thermal Expansion in a Layered Perovskite

Ablitt, Chris, McCay, Harriet, Craddock, Sarah, Cooper, Lauren, Reynolds, Emily, Mostofi, Arash A., Bristowe, Nicholas C., Murray, Claire A., Senn, Mark S.

Journal:

Chemistry of Materials

Year:

2019

File:

PDF, 1.95 MB

2019

47

Resonant and bound states of charged defects in two-dimensional semiconductors

Aghajanian, Martik, Schuler, Bruno, Cochrane, Katherine A., Lee, Jun-Ho, Kastl, Christoph, Neaton, Jeffrey B., Weber-Bargioni, Alexander, Mostofi, Arash A., Lischner, Johannes

Journal:

Physical Review B

Year:

2020

Language:

english

File:

PDF, 786 KB

english, 2020

48

Critical role of device geometry for the phase diagram of twisted bilayer graphene

Goodwin, Zachary A. H., Vitale, Valerio, Corsetti, Fabiano, Efetov, Dmitri K., Mostofi, Arash A., Lischner, Johannes

Journal:

Physical Review B

Year:

2020

File:

PDF, 632 KB

2020

49

Implementation of linearâscaling plane wave density functional theory on parallel computers (Phys. Status Solidi B 2006, 243 , 973â988)

Skylaris, Chris-Kriton, Haynes, Peter D., Mostofi, Arash A., Payne, Mike C.

Journal:

physica status solidi (b)

Year:

2020

File:

PDF, 115 KB

2020

50

ONETEP: linearâscaling densityâfunctional theory with local orbitals and plane waves (Phys. Status Solidi B 2006, 243 , 2489â2499)

Haynes, Peter D., Skylaris, Chris-Kriton, Mostofi, Arash A., Payne, Mike C.

Journal:

physica status solidi (b)

Year:

2020

File:

PDF, 114 KB

2020