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Title: Advanced capabilities for materials modelling with Quantum ESPRESSO

Abstract

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5];  [4];  [6];  [7];  [8];  [9];  [9];  [10];  [11];  [11];  [12];  [13];  [14];  [15]; ORCiD logo [16];  [17] more »;  [18];  [19];  [20];  [21];  [13]; ORCiD logo [22]; ORCiD logo [6];  [23];  [24];  [25];  [26];  [9];  [27];  [9];  [28];  [29];  [30];  [20];  [31];  [32]; ORCiD logo [6];  [20];  [33];  [34]; ORCiD logo [9];  [35];  [36];  [37];  [38]; ORCiD logo [24] « less
+ Show Author Affiliations
  1. Univ. of Udine, Udine (Italy). Dept. of Mathematics, Computer Science, and Physics
  2. Univ. della Svizzera Italiana, Lugano (Switzerland). Inst. of Computational Sciences; Federal Inst. of Technology, Lausanne (Switzerland). Theory and Simulation of Materials (THEOS), and National Centre for COmputational Design and Discovery of Novel Materials (MARVEL)
  3. Leipzig Univ., Leipzig (Germany). Wilhelm-Ostwald-Inst. of Physical and Theoretical Chemistry
  4. Sorbonne Univ., Paris (France). IMMPMC, UMR CNRS
  5. Univ. of North Texas, Denton, TX (United States). Dept. of Chemisty; Univ. of North Texas, Denton, TX (United States). Dept. of Physics
  6. Princeton Univ., NJ (United States). Dept. of Chemistry
  7. CINECA, Bologna (Italy)
  8. National Research Council (CNR), Milano (Italy). Inst. of Molecular Science and Technologies (ISTM)
  9. Federal Inst. of Technology, Lausanne (Switzerland). Theory and Simulation of Materials (THEOS), and National Centre for COmputational Design and Discovery of Novel Materials (MARVEL)
  10. Univ. of Udine, Udine (Italy). Dept. of Mathematics, Computer Science, And Physics
  11. SISSA-Scuola Internazionale Superiore di Studi Avanzati, Trieste (Italy); Consiglio Nazionale delle Ricerche, Inst. Officina dei Materiali (Italy). CNR-IOM Democritos
  12. SISSA-Scuola Internazionale Superiore di Studi Avanzati, Trieste (Italy)
  13. Cornell Univ., Ithaca, NY (United States). Baker Lab., Dept. of Chemistry and Chemical Biology
  14. CNR Istituto Nanoscienze, Modeno (Italy)
  15. Univ. of Lincoln (UK) College of Science, School of Mathematics and Physics
  16. UNiv. delgi Studi di Milano, Milano (Italy). Dipartmento di Fisica
  17. Ecole Polytechnique, Palaiseau (France). Lab. des Solides Irradies
  18. Intl Centre for Theoretical Physics (ICTP), Trieste (Italy)
  19. Univ. Paderborn, Paderborn (Germany). Dept. Physik
  20. Univ. of Oxford (United Kingdom). Dept. of Materials
  21. Sorbonne Univ., Paris (France). IMPMC, UMR CNRS; SISSA-Scuola Internazionale Superiore di Studi Avanzati, Triste (Italy)
  22. Inst. for Solid State Physics, Kashiwa (Japan)
  23. Jozef Stefan Inst. (IJS), Ljubljana (Slovenia). Dept. of Physical and Organic Chemistry
  24. SISSA-Scuola Internazionale Superiore di Studi Avanzati, Triste (Italy)
  25. Sorbonne Univ., Paris (France). IMPMC, UMR CNRS
  26. Univ. di Padova, Padova (Italy). Dipartmento di Fisica e Astronomia
  27. Univ. di Roma La Sapienza, Roma (Italy). Dipartmento di Fisica
  28. Vietnam Academy of Science and Technology, Hanoi (Vietnam). Inst. of Physics
  29. Univ. of British Columbia, Vancouver, BC (Canada). Dept. of Chemistry
  30. Sorbonne Univ., Paris (France), IMPMC, UMR CNRS
  31. Univ. de Lorraine, Vandoeuvre-les-Nancy (France)
  32. Orionis Biosciences, Newton, MA (United States)
  33. Univ. of Zurich (Switzerland). Inst. fur Chimie; Ecole Normale Superieure, Paris (France). Dept. de Chimie
  34. Univ. Paris-Saclay, Gif-sur-Yvette (France). SPEC, CEA, CNRS
  35. Wake Forest Univ., Winston-Salem, NC (United States). Dept. of Physics
  36. Univ. di Padova, Padova (Italy). Dept. di Fisica e Astronomia; Consiglio Nazionale delle Ricerche (Italy). Inst. Officina dei Materiali, CNR-IOM Democritos
  37. Univ. Paris-Saclay, Palaiseau (France). Ecole Polytechnique, Lab. des Solides Irradies
  38. Temple Univ., Philadelphia, PA (United States). Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1523470
Grant/Contract Number:  
AC02-06CH11357; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 29; Journal Issue: 46; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H-Y, Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N. L., Nguyen, H-V, Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A. P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., and Baroni, S. Advanced capabilities for materials modelling with Quantum ESPRESSO. United States: N. p., 2017. Web. doi:10.1088/1361-648X/aa8f79.
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Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H-Y, Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N. L., Nguyen, H-V, Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A. P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., & Baroni, S. Advanced capabilities for materials modelling with Quantum ESPRESSO. United States. https://doi.org/10.1088/1361-648X/aa8f79
Copy to clipboard
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H-Y, Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N. L., Nguyen, H-V, Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A. P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., and Baroni, S. Fri . "Advanced capabilities for materials modelling with Quantum ESPRESSO". United States. https://doi.org/10.1088/1361-648X/aa8f79. https://www.osti.gov/servlets/purl/1523470.
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@article{osti_1523470,
title = {Advanced capabilities for materials modelling with Quantum ESPRESSO},
author = {Giannozzi, P. and Andreussi, O. and Brumme, T. and Bunau, O. and Buongiorno Nardelli, M. and Calandra, M. and Car, R. and Cavazzoni, C. and Ceresoli, D. and Cococcioni, M. and Colonna, N. and Carnimeo, I. and Dal Corso, A. and de Gironcoli, S. and Delugas, P. and DiStasio, R. A. and Ferretti, A. and Floris, A. and Fratesi, G. and Fugallo, G. and Gebauer, R. and Gerstmann, U. and Giustino, F. and Gorni, T. and Jia, J. and Kawamura, M. and Ko, H-Y and Kokalj, A. and Küçükbenli, E. and Lazzeri, M. and Marsili, M. and Marzari, N. and Mauri, F. and Nguyen, N. L. and Nguyen, H-V and Otero-de-la-Roza, A. and Paulatto, L. and Poncé, S. and Rocca, D. and Sabatini, R. and Santra, B. and Schlipf, M. and Seitsonen, A. P. and Smogunov, A. and Timrov, I. and Thonhauser, T. and Umari, P. and Vast, N. and Wu, X. and Baroni, S.},
abstractNote = {Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.},
doi = {10.1088/1361-648X/aa8f79},
journal = {Journal of Physics. Condensed Matter},
number = 46,
volume = 29,
place = {United States},
year = {Fri Sep 08 00:00:00 EDT 2017},
month = {Fri Sep 08 00:00:00 EDT 2017}
}
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    journal, October 2019

    • Zhu, Liyan; Zhang, Tingting
    • Applied Physics Letters, Vol. 115, Issue 15
    • DOI: 10.1063/1.5123195

    Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions
    journal, July 2019

    • Niehaus, Thomas A.; Melissen, Sigismund T. A. G.; Aradi, Balint
    • Journal of Physics: Condensed Matter, Vol. 31, Issue 39
    • DOI: 10.1088/1361-648x/ab2e34

    Electronic structure of MAPbI3 and MAPbCl3: importance of band alignment
    journal, October 2019

    Iridium 5 d -electron driven superconductivity in ThI r 3
    journal, December 2019

    Theoretical assessment of the structure and stability of the λ phase of nitrogen
    journal, September 2019

    Insights into graphene wettability transparency by locally probing its surface free energy
    journal, January 2019

    • Lu, Jin-You; Olukan, Tuza; Tamalampudi, Srinivasa Reddy
    • Nanoscale, Vol. 11, Issue 16
    • DOI: 10.1039/c9nr00155g

    Electronic Structure of Intermetallic Antiferromagnet GdNiGe
    journal, May 2019

    • Baglasov, Evgenii D.; Lukoyanov, Alexey V.
    • Symmetry, Vol. 11, Issue 6
    • DOI: 10.3390/sym11060737

    Lead sulfide; a new candidate for optoelectronics applications in the ultra violet spectral range
    journal, September 2019

    • Dehdashti Jahromi, Hamed; Moaddeli, Mohammad
    • Materials Research Express, Vol. 6, Issue 11
    • DOI: 10.1088/2053-1591/ab513d

    Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
    journal, October 2018

    • Zhang, Shuai; Malone, Fionn D.; Morales, Miguel A.
    • The Journal of Chemical Physics, Vol. 149, Issue 16
    • DOI: 10.1063/1.5040900

    New Insights into the Catalytic Activity of Cobalt Orthophosphate Co 3 (PO 4 ) 2 from Charge Density Analysis
    journal, November 2019

    • Keil, Helena; Hellström, Matti; Stückl, Claudia
    • Chemistry – A European Journal, Vol. 25, Issue 69
    • DOI: 10.1002/chem.201902303

    Unravelling electrocatalytic properties of metal porphyrin-like complexes hosted in graphene matrices
    journal, February 2020

    • Risplendi, Francesca; Re Fiorentin, Michele; Cicero, Giancarlo
    • 2D Materials, Vol. 7, Issue 2
    • DOI: 10.1088/2053-1583/ab6a5f

    Enhancing the thermoelectric properties of TiNiSn by transition metals co-doped on the Ti-site of Ti 0.5 TMI 0.25 TMII 0.25 NiSn: A first-principles study
    journal, November 2018

    • Rittiruam, Meena; Yangthaisong, Anucha; Seetawan, Tosawat
    • Journal of Applied Physics, Vol. 124, Issue 17
    • DOI: 10.1063/1.5045234

    Improving the efficiency of G 0 W 0 calculations with approximate spectral decompositions of dielectric matrices
    journal, December 2019

    • Yang, Han; Govoni, Marco; Galli, Giulia
    • The Journal of Chemical Physics, Vol. 151, Issue 22
    • DOI: 10.1063/1.5126214

    Carbon vs silicon polyprismanes: a comparative study of metallic sp 3 -hybridized allotropes
    journal, October 2019

    • Maslov, Mikhail M.; Grishakov, Konstantin S.; Gimaldinova, Margarita A.
    • Fullerenes, Nanotubes and Carbon Nanostructures, Vol. 28, Issue 2
    • DOI: 10.1080/1536383x.2019.1680974

    Half-metallicity in uranium intermetallics: crystal structure prediction of a high-pressure phase of UCo
    journal, December 2018

    • Sachs, Malte; Karttunen, Antti J.; Kraus, Florian
    • Journal of Physics: Condensed Matter, Vol. 31, Issue 2
    • DOI: 10.1088/1361-648x/aaeeca

    Photoinduced hydrogen release from hydrogen boride sheets
    journal, October 2019

    k · p theory for phosphorene: Effective g -factors, Landau levels, and excitons
    journal, September 2019

    Thermal evolution of silicon carbide electronic bands
    journal, January 2020

    Improvement of the thermoelectric properties of a MoO 3 monolayer through oxygen vacancies
    journal, January 2019

    • Zheng, Wenwen; Cao, Wei; Wang, Ziyu
    • Beilstein Journal of Nanotechnology, Vol. 10
    • DOI: 10.3762/bjnano.10.199

    Strain engineering of chevron graphene nanoribbons
    journal, February 2019

    • Lv, Yawei; Ye, Shizhuo; Wang, Hao
    • Journal of Applied Physics, Vol. 125, Issue 8
    • DOI: 10.1063/1.5048527

    The disordered and correlated insulator Bi 2 CrAl 3 O 9
    journal, September 2019

    Topological quantization and gauge invariance of charge transport in liquid insulators
    journal, July 2019

    Synthesis and Characterization of Ag‐Delafossites Ag B O 2 ( B : Al, Ga, In) from a Rapid Hydrothermal Process
    journal, March 2019

    • Zwiener, Leon; Jones, Travis; Wolf, Elisabeth Hannah
    • European Journal of Inorganic Chemistry, Vol. 2019, Issue 18
    • DOI: 10.1002/ejic.201900052

    Ultrafast relaxation dynamics of highly excited hot electrons in silicon
    journal, July 2019

    Quantum Crystallography: Current Developments and Future Perspectives
    text, January 2018

    Defect Self‐Compensation for High‐Mobility Bilayer InGaZnO/In 2 O 3 Thin‐Film Transistor
    journal, April 2019

    Core Level Spectra of Organic Molecules Adsorbed on Graphene
    journal, March 2018

    • Ravikumar, Abhilash; Brivio, Gian; Fratesi, Guido
    • Materials, Vol. 11, Issue 4
    • DOI: 10.3390/ma11040518

    Jahn–Teller Driven Electronic Instability in Thermoelectric Tetrahedrite
    journal, February 2020

    • Long, Sebastian O.; Powell, Anthony V.; Hull, Stephen
    • Advanced Functional Materials, Vol. 30, Issue 12
    • DOI: 10.1002/adfm.201909409

    Valence‐to‐core X‐ray emission spectroscopy of Ti, TiO, and TiO 2 by means of a double full‐cylinder crystal von Hamos spectrometer
    journal, December 2018

    • Wansleben, Malte; Vinson, John; Holfelder, Ina
    • X-Ray Spectrometry, Vol. 48, Issue 2
    • DOI: 10.1002/xrs.3000

    Honeycomb silicon on alumina: Massless Dirac fermions in silicene on substrate
    journal, December 2019

    PyDEF 2.0: An Easy to Use Post‐treatment Software for Publishable Charts Featuring a Graphical User Interface
    journal, October 2018

    • Stoliaroff, Adrien; Jobic, Stéphane; Latouche, Camille
    • Journal of Computational Chemistry, Vol. 39, Issue 26
    • DOI: 10.1002/jcc.25543

    Unified theory of thermal transport in crystals and glasses
    journal, May 2019

    Elastic properties of the molecular crystals of hydrocarbons from first principles calculations
    journal, November 2019

    Thermoelectric and electronic properties of chromium substituted tetrahedrite
    journal, February 2019

    • Prem Kumar, D. S.; Tippireddy, Sahil; Ramakrishnan, Anbalagan
    • Semiconductor Science and Technology, Vol. 34, Issue 3
    • DOI: 10.1088/1361-6641/aafa31

    Isovalent substitution effects on thermoelectric transport properties of CoSbX (X  =  S, Se, Te) system
    journal, July 2019

    • Kousar, Hafiza Sajida; Srivastava, Divya; Karppinen, Maarit
    • Journal of Physics: Condensed Matter, Vol. 31, Issue 40
    • DOI: 10.1088/1361-648x/ab27b0

    Metallization and superconductivity in potassium-doped methane
    journal, August 2019

    • Han, Jia-Xing; Zhang, Han; Zhong, Guo-Hua
    • International Journal of Modern Physics C, Vol. 30, Issue 08
    • DOI: 10.1142/s012918311950061x

    Electron-phonon properties, structural stability, and superconductivity of doped antimonene
    journal, February 2019

    Co-Crystal Structures of Furosemide:Urea and Carbamazepine:Indomethacin Determined from Powder X-Ray Diffraction Data
    journal, January 2020

    • Al Rahal, Okba; Majumder, Mridul; Spillman, Mark J.
    • Crystals, Vol. 10, Issue 1
    • DOI: 10.3390/cryst10010042

    Closely packed, low reorganization energy π-extended postfullerene acceptors for efficient polymer solar cells
    journal, August 2018

    • Swick, Steven M.; Zhu, Weigang; Matta, Micaela
    • Proceedings of the National Academy of Sciences, Vol. 115, Issue 36
    • DOI: 10.1073/pnas.1807535115

    Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO₃
    text, January 2019

    • Ricca, Chiara; Timrov, Iurii; Cococcioni, Matteo
    • American Physical Society
    • DOI: 10.7892/boris.127784

    Suppressing X‐Migrations and Enhancing the Phase Stability of Cubic FAPbX 3 (X = Br, I)
    journal, July 2019

    • Oranskaia, Aleksandra; Schwingenschlögl, Udo
    • Advanced Energy Materials, Vol. 9, Issue 32
    • DOI: 10.1002/aenm.201901411

    Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na 3 OCl): An ab initio study
    journal, December 2019

    • Khandy, Shakeel Ahmad; Islam, Ishtihadah; Laref, Amel
    • International Journal of Energy Research, Vol. 44, Issue 4
    • DOI: 10.1002/er.4982

    Termini effects on the optical properties of graphene nanoribbons
    journal, November 2018

    • Cardoso, Claudia; Ferretti, Andrea; Prezzi, Deborah
    • The European Physical Journal B, Vol. 91, Issue 11
    • DOI: 10.1140/epjb/e2018-90179-4

    First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
    journal, February 2020

    • Poncé, Samuel; Li, Wenbin; Reichardt, Sven
    • Reports on Progress in Physics, Vol. 83, Issue 3
    • DOI: 10.1088/1361-6633/ab6a43

    Electronic Transport Properties of Silicane Determined from First Principles
    journal, September 2019

    • Khatami, Mohammad Mahdi; Gaddemane, Gautam; Van de Put, Maarten L.
    • Materials, Vol. 12, Issue 18
    • DOI: 10.3390/ma12182935

    Phonon transport across a Si–Ge interface: The role of inelastic bulk scattering
    journal, January 2019

    • Maassen, Jesse; Askarpour, Vahid
    • APL Materials, Vol. 7, Issue 1
    • DOI: 10.1063/1.5051538

    Monolayer boron‐arsenide as a perfect anode for alkali‐based batteries with large storage capacities and fast mobilities
    journal, May 2019

    • Ullah, Saif; Denis, Pablo A.; Sato, Fernando
    • International Journal of Quantum Chemistry, Vol. 119, Issue 18
    • DOI: 10.1002/qua.25975

    Low-temperature monoclinic layer stacking in atomically thin CrI 3 crystals
    journal, November 2019

    Effect of in, ga and al heavy doping on electronic structure of zno: first principle calculation
    journal, January 2019

    • Bovgyra, O.; Kovalenko, M.; Bovhyra, R.
    • Journal of Physical Studies, Vol. 23, Issue 4
    • DOI: 10.30970/jps.23.4301

    Modeling halogen bonding with planewave density functional theory: Accuracy and challenges
    journal, April 2019

    • Ang, Shi Jun; Ser, Cher Tian; Wong, Ming Wah
    • Journal of Computational Chemistry, Vol. 40, Issue 20
    • DOI: 10.1002/jcc.25835

    Tunable electronic properties and carrier mobility in binary pnictogen nanosheets, PX (X = As, Sb, and Bi)
    journal, September 2018

    Strong acoustic plasmons in chemically doped graphene induced by a nearby metal surface
    journal, November 2019

    Pressure-induced antiferromagnetic dome in the heavy-fermion Yb 2 Pd 2 In 1 − x Sn x system
    journal, February 2020

    Fowler–Nordheim Law Correlated with Improved Field Emission in Self‐Assembled NiCr 2 O 4 Nanosheets
    journal, January 2020

    • Karmakar, Subrata; Parey, Vanshree; Mistari, Chetan D.
    • physica status solidi (a), Vol. 217, Issue 5
    • DOI: 10.1002/pssa.201900741

    Enhanced electron–phonon scattering in Janus MoSSe
    journal, November 2019

    Pressure effects on the electronic structure and superconductivity of ( TaNb ) 0.67 ( HfZrTi ) 0.33 high entropy alloy
    journal, November 2019

    Tri-layered van der Waals heterostructures based on graphene, gallium selenide and molybdenum selenide
    journal, June 2019

    • Pham, Khang D.; Bach, Long G.; Amin, Bin
    • Journal of Applied Physics, Vol. 125, Issue 22
    • DOI: 10.1063/1.5099616

    DFT study of Au self-diffusion on Au(001) in the presence of a Cl adlayer
    journal, August 2019

    • Dávila López, Alexandra Celinda; Pehlke, Eckhard
    • The Journal of Chemical Physics, Vol. 151, Issue 6
    • DOI: 10.1063/1.5113965

    Nano-mechanical properties of Fe-Mn-Al-C lightweight steels
    journal, June 2018

    Coulomb effects on topological band inversion in the moiré of WSe 2 /BAs heterobilayer
    journal, September 2019

    Epsilon iron as a spin-smectic state
    journal, September 2019

    • Lebert, Blair W.; Gorni, Tommaso; Casula, Michele
    • Proceedings of the National Academy of Sciences, Vol. 116, Issue 41
    • DOI: 10.1073/pnas.1904575116

    Controlling thermal conductivity of two-dimensional materials via externally induced phonon-electron interaction
    journal, September 2019

    Topological band engineering of graphene nanoribbons
    journal, August 2018

    Pd-P antibonding interactions in A Pd 2 P 2 ( A = Ca and Sr) superconductors
    journal, January 2020

    Adatom-dependent superconducting transition temperature in monolayer graphene
    journal, October 2019

    • Durajski, Artur P.; Skoczylas, Kamil M.; Szczȩśniak, Radosław
    • Superconductor Science and Technology, Vol. 32, Issue 12
    • DOI: 10.1088/1361-6668/ab48d3

    Electronic structure, phonon and superconductivity for WP 5 d -transition metal
    journal, November 2019

    • Tayran, Ceren; Çakmak, Mehmet
    • Journal of Applied Physics, Vol. 126, Issue 17
    • DOI: 10.1063/1.5122795

    First-principles study of monolayer Be 2 C as an anode material for lithium-ion batteries
    journal, September 2019

    • Yeoh, K. H.; Chew, K. -H.; Chu, Y. Z.
    • Journal of Applied Physics, Vol. 126, Issue 12
    • DOI: 10.1063/1.5110225

    Resonant x-ray emission and valence-band lifetime broadening in LiNO 3
    journal, August 2019

    Proximity Effect in Crystalline Framework Materials: Stacking‐Induced Functionality in MOFs and COFs
    journal, February 2020

    • Kuc, Agnieszka; Springer, Maximilian A.; Batra, Kamal
    • Advanced Functional Materials, Vol. 30, Issue 41
    • DOI: 10.1002/adfm.201908004

    Hydrogen bonding networks in gabapentin protic pharmaceutical salts: NMR and in silico studies
    journal, December 2018

    • Martins, Inês C. B.; Sardo, Mariana; Čendak, Tomaž
    • Magnetic Resonance in Chemistry, Vol. 57, Issue 5
    • DOI: 10.1002/mrc.4809

    Microscopic Nature of Magnetic Ground State in CeAuSb 2
    journal, July 2019

    • Yumnam, George; Chen, Yiyao; Zhao, Yang
    • physica status solidi (RRL) – Rapid Research Letters, Vol. 13, Issue 10
    • DOI: 10.1002/pssr.201900304

    EDISON‐DATA: A flexible and extensible platform for processing and analysis of computational science data
    journal, July 2019

    • Ahn, Sunil; Lee, Jeongcheol; Kim, Jaesung
    • Software: Practice and Experience, Vol. 49, Issue 10
    • DOI: 10.1002/spe.2732

    Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe
    journal, January 2020

    ODE integration schemes for plane-wave real-time time-dependent density functional theory
    journal, January 2019

    • Rehn, Daniel A.; Shen, Yuan; Buchholz, Marika E.
    • The Journal of Chemical Physics, Vol. 150, Issue 1
    • DOI: 10.1063/1.5056258

    Lattice dynamics and lattice thermal conductivity of CrSi 2 calculated from first principles and the phonon Boltzmann transport equation
    journal, July 2019

    • Nakasawa, Hayato; Hayashi, Kei; Takamatsu, Tomohisa
    • Journal of Applied Physics, Vol. 126, Issue 2
    • DOI: 10.1063/1.5096458

    Origin of the magnetic ground state developed upon Si, Ge, and Sb-substitution at Sn site in Fe 2 TiSn
    journal, August 2019

    • Chaudhuri, S.; Srihari, Velaga; Nigam, A. K.
    • Journal of Applied Physics, Vol. 126, Issue 8
    • DOI: 10.1063/1.5110229

    The 2019 materials by design roadmap
    journal, October 2018

    • Alberi, Kirstin; Nardelli, Marco Buongiorno; Zakutayev, Andriy
    • Journal of Physics D: Applied Physics, Vol. 52, Issue 1
    • DOI: 10.1088/1361-6463/aad926

    The hot carrier dynamics of graphitic carbon nitride/molybdenum disulfide heterojunctions
    journal, July 2019

    • Guo, Rong; Zhao, Guojun; Wang, Shudong
    • Journal of Physics D: Applied Physics, Vol. 52, Issue 38
    • DOI: 10.1088/1361-6463/ab2b8c

    Plasmonic performance of Au x Ag y Cu 1−x−y alloys from many-body perturbation theory
    journal, May 2019

    • Orhan, Okan K.; O’Regan, David D.
    • Journal of Physics: Condensed Matter, Vol. 31, Issue 31
    • DOI: 10.1088/1361-648x/ab1c30

    A nonlinear hyperelasticity model for single layer blue phosphorus based on ab initio calculations
    journal, September 2019

    • Ghaffari, Reza; Shirazian, Farzad; Hu, Ming
    • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 475, Issue 2229
    • DOI: 10.1098/rspa.2019.0149

    Strong anharmonicity and high thermoelectric efficiency in high-temperature SnS from first principles
    journal, December 2019

    Detection of topological phase transitions through entropy measurements: The case of germanene
    journal, May 2018

    Enhanced Electron-Phonon Interaction in Multivalley Materials
    journal, August 2019

    Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
    text, January 2018

    An efficient hybrid orbital representation for quantum Monte Carlo calculations
    text, January 2018

    Polarons from first principles, without supercells
    text, January 2019

    Effect of mechanical strain on the optical properties of nodal-line semimetal ZrSiS
    text, January 2019

    Impact of the scattering physics on the power factor of complex thermoelectric materials
    text, January 2019

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