Dielectric-dependent hybrid functionals for heterogeneous materials

Zheng, Huihuo; Govoni, Marco; Galli, Giulia

doi:10.1103/PhysRevMaterials.3.073803

Title: Dielectric-dependent hybrid functionals for heterogeneous materials

Journal Article · 08 July 2019 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.3.073803 · OSTI ID:1546472

Zheng, Huihuo; Govoni, Marco; Galli, Giulia

Not Available

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1546472

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 7 Vol. 3; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (93)

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method Stein, Tamar; Eisenberg, Helen; Kronik, Leeor Physical Review Letters, Vol. 105, Issue 26 https://doi.org/10.1103/PhysRevLett.105.266802	journal	December 2010
Fundamentals of Semiconductors Yu, Peter Y.; Cardona, Manuel Graduate Texts in Physics https://doi.org/10.1007/978-3-642-00710-1	book	January 2010
A comparison of the accuracy of different functionals Bauschlicher, Charles W. Chemical Physics Letters, Vol. 246, Issue 1-2 https://doi.org/10.1016/0009-2614(95)01089-R	journal	November 1995
Dielectric Screening Meets Optimally Tuned Density Functionals Kronik, Leeor; Kümmel, Stephan Advanced Materials, Vol. 30, Issue 41 https://doi.org/10.1002/adma.201706560	journal	April 2018
Accurate polarization within a unified Wannier function formalism Stengel, Massimiliano; Spaldin, Nicola A. Physical Review B, Vol. 73, Issue 7 https://doi.org/10.1103/PhysRevB.73.075121	journal	February 2006
Fundamental Energy Gaps of AlAs and Alp from Photoluminescence Excitation Spectra Monemar, B. Physical Review B, Vol. 8, Issue 12 https://doi.org/10.1103/PhysRevB.8.5711	journal	December 1973
Koopmans-compliant functionals and their performance against reference molecular data Borghi, Giovanni; Ferretti, Andrea; Nguyen, Ngoc Linh Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075135	journal	August 2014
Ab initio molecular simulations with numeric atom-centered orbitals Blum, Volker; Gehrke, Ralf; Hanke, Felix Computer Physics Communications, Vol. 180, Issue 11 https://doi.org/10.1016/j.cpc.2009.06.022	journal	November 2009
Electron affinity of liquid water Gaiduk, Alex P.; Pham, Tuan Anh; Govoni, Marco Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-017-02673-z	journal	January 2018
Optically Discriminating Carrier-Induced Quasiparticle Band Gap and Exciton Energy Renormalization in Monolayer MoS 2 Yao, Kaiyuan; Yan, Aiming; Kahn, Salman Physical Review Letters, Vol. 119, Issue 8 https://doi.org/10.1103/PhysRevLett.119.087401	journal	August 2017
Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter Koller, David; Blaha, Peter; Tran, Fabien Journal of Physics: Condensed Matter, Vol. 25, Issue 43 https://doi.org/10.1088/0953-8984/25/43/435503	journal	October 2013
ABINIT: First-principles approach to material and nanosystem properties Gonze, X.; Amadon, B.; Anglade, P. -M. Computer Physics Communications, Vol. 180, Issue 12 https://doi.org/10.1016/j.cpc.2009.07.007	journal	December 2009
Theory of polarization of crystalline solids King-Smith, R. D.; Vanderbilt, David Physical Review B, Vol. 47, Issue 3 https://doi.org/10.1103/PhysRevB.47.1651	journal	January 1993
Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators Chen, Wei; Miceli, Giacomo; Rignanese, Gian-Marco Physical Review Materials, Vol. 2, Issue 7 https://doi.org/10.1103/PhysRevMaterials.2.073803	journal	July 2018
Order- N implementation of exact exchange in extended insulating systems Wu, Xifan; Selloni, Annabella; Car, Roberto Physical Review B, Vol. 79, Issue 8 https://doi.org/10.1103/PhysRevB.79.085102	journal	February 2009
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies Seo, Hosung; Govoni, Marco; Galli, Giulia Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep20803	journal	February 2016
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions Ren, Xinguo; Rinke, Patrick; Blum, Volker New Journal of Physics, Vol. 14, Issue 5 https://doi.org/10.1088/1367-2630/14/5/053020	journal	May 2012
Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional Manna, Arun K.; Refaely-Abramson, Sivan; Reilly, Anthony M. Journal of Chemical Theory and Computation, Vol. 14, Issue 6 https://doi.org/10.1021/acs.jctc.7b01058	journal	May 2018
Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides Gerosa, Matteo; Bottani, Carlo Enrico; Caramella, Lucia The Journal of Chemical Physics, Vol. 143, Issue 13 https://doi.org/10.1063/1.4931805	journal	October 2015
Koopmans-Compliant Spectral Functionals for Extended Systems Nguyen, Ngoc Linh; Colonna, Nicola; Ferretti, Andrea Physical Review X, Vol. 8, Issue 2 https://doi.org/10.1103/PhysRevX.8.021051	journal	May 2018
Adaptively Compressed Exchange Operator Lin, Lin Journal of Chemical Theory and Computation, Vol. 12, Issue 5 https://doi.org/10.1021/acs.jctc.6b00092	journal	April 2016
Electric displacement as the fundamental variable in electronic-structure calculations Stengel, Massimiliano; Spaldin, Nicola A.; Vanderbilt, David Nature Physics, Vol. 5, Issue 4 https://doi.org/10.1038/nphys1185	journal	February 2009
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Photoelectron Spectra of Aqueous Solutions from First Principles Gaiduk, Alex P.; Govoni, Marco; Seidel, Robert Journal of the American Chemical Society, Vol. 138, Issue 22 https://doi.org/10.1021/jacs.6b00225	journal	May 2016
Band structures and nitrogen doping effects in zinc titanate photocatalysts Conesa, José C. Catalysis Today, Vol. 208 https://doi.org/10.1016/j.cattod.2012.08.039	journal	June 2013
Density-Functional Theory of the Electronic Structure of Molecules Parr, Robert G.; Yang, Weitao Annual Review of Physical Chemistry, Vol. 46, Issue 1 https://doi.org/10.1146/annurev.pc.46.100195.003413	journal	October 1995
The SIESTA method for ab initio order- N materials simulation Soler, José M.; Artacho, Emilio; Gale, Julian D. Journal of Physics: Condensed Matter, Vol. 14, Issue 11 https://doi.org/10.1088/0953-8984/14/11/302	journal	March 2002
Band offsets and dielectric properties of the amorphous Si ₃ N ₄ /Si(100) interface: A first-principles study Anh Pham, T.; Li, Tianshu; Nguyen, Huy-Viet Applied Physics Letters, Vol. 102, Issue 24 https://doi.org/10.1063/1.4811481	journal	June 2013
Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids Ferrari, Anna Maria; Orlando, Roberto; Rérat, Michel Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00199	journal	June 2015
Quantum Dielectric Theory of Electronegativity in Covalent Systems. I. Electronic Dielectric Constant Van Vechten, J. A. Physical Review, Vol. 182, Issue 3 https://doi.org/10.1103/PhysRev.182.891	journal	June 1969
Density and refractive index of solid layers of noble gases and sulphur hexafluoride Schulze, Wilfried; Kolb, Dieter M. Journal of the Chemical Society, Faraday Transactions 2, Vol. 70 https://doi.org/10.1039/f29747001098	journal	January 1974
Large Scale GW Calculations Govoni, Marco; Galli, Giulia Journal of Chemical Theory and Computation, Vol. 11, Issue 6 https://doi.org/10.1021/ct500958p	journal	May 2015
Architecture of Qbox: A scalable first-principles molecular dynamics code Gygi, F. IBM Journal of Research and Development, Vol. 52, Issue 1.2 https://doi.org/10.1147/rd.521.0137	journal	January 2008
First-principles computation of material properties: the ABINIT software project Gonze, X.; Beuken, J. -M.; Caracas, R. Computational Materials Science, Vol. 25, Issue 3 https://doi.org/10.1016/S0927-0256(02)00325-7	journal	November 2002
Beyond the local-density approximation in calculations of ground-state electronic properties Langreth, David C.; Mehl, M. J. Physical Review B, Vol. 28, Issue 4 https://doi.org/10.1103/PhysRevB.28.1809	journal	August 1983
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations Alkauskas, Audrius; Broqvist, Peter; Devynck, Fabien Physical Review Letters, Vol. 101, Issue 10 https://doi.org/10.1103/PhysRevLett.101.106802	journal	September 2008
Systematic optimization of long-range corrected hybrid density functionals Chai, Jeng-Da; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2834918	journal	February 2008
Koopmans’ springs to life Salzner, Ulrike; Baer, Roi The Journal of Chemical Physics, Vol. 131, Issue 23 https://doi.org/10.1063/1.3269030	journal	December 2009
Defect levels through hybrid density functionals: Insights and applications Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo physica status solidi (b), Vol. 248, Issue 4 https://doi.org/10.1002/pssb.201046195	journal	March 2011
Energy band structure calculations based on screened Hartree–Fock exchange method: Si, AlP, AlAs, GaP, and GaAs Shimazaki, Tomomi; Asai, Yoshihiro The Journal of Chemical Physics, Vol. 132, Issue 22 https://doi.org/10.1063/1.3431293	journal	June 2010
Exciton thermoreflectance of MgO and CaO Whited, R. C.; Flaten, Christopher J.; Walker, W. C. Solid State Communications, Vol. 13, Issue 11 https://doi.org/10.1016/0038-1098(73)90754-0	journal	December 1973
Reproducibility in density functional theory calculations of solids Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T. Science, Vol. 351, Issue 6280 https://doi.org/10.1126/science.aad3000	journal	March 2016
Theoretical study of a screened Hartree–Fock exchange potential using position-dependent atomic dielectric constants Shimazaki, Tomomi; Nakajima, Takahito The Journal of Chemical Physics, Vol. 142, Issue 7 https://doi.org/10.1063/1.4908061	journal	February 2015
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng The Journal of Chemical Physics, Vol. 141, Issue 8 https://doi.org/10.1063/1.4893377	journal	August 2014
Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems Brawand, Nicholas P.; Vörös, Márton; Govoni, Marco Physical Review X, Vol. 6, Issue 4 https://doi.org/10.1103/PhysRevX.6.041002	journal	October 2016
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Electronic structure of boron nitride sheets doped with carbon from first-principles calculations Berseneva, Natalia; Gulans, Andris; Krasheninnikov, Arkady V. Physical Review B, Vol. 87, Issue 3 https://doi.org/10.1103/PhysRevB.87.035404	journal	January 2013
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
First-Principles Approach to Insulators in Finite Electric Fields Souza, Ivo; Íñiguez, Jorge; Vanderbilt, David Physical Review Letters, Vol. 89, Issue 11 https://doi.org/10.1103/PhysRevLett.89.117602	journal	August 2002
Refractive Indices of the Condensed Inert Gases Sinnock, A. C.; Smith, B. L. Physical Review, Vol. 181, Issue 3 https://doi.org/10.1103/PhysRev.181.1297	journal	May 1969
Nonempirical range-separated hybrid functionals for solids and molecules Skone, Jonathan H.; Govoni, Marco; Galli, Giulia Physical Review B, Vol. 93, Issue 23 https://doi.org/10.1103/PhysRevB.93.235106	journal	June 2016
Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing Becke, Axel D. The Journal of Chemical Physics, Vol. 104, Issue 3 https://doi.org/10.1063/1.470829	journal	January 1996
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Fundamental principles for calculating charged defect ionization energies in ultrathin two-dimensional materials Smart, Tyler J.; Wu, Feng; Govoni, Marco Physical Review Materials, Vol. 2, Issue 12 https://doi.org/10.1103/PhysRevMaterials.2.124002	journal	December 2018
Local Hybrid Density Functional for Interfaces Borlido, Pedro; Marques, Miguel A. L.; Botti, Silvana Journal of Chemical Theory and Computation, Vol. 14, Issue 2 https://doi.org/10.1021/acs.jctc.7b00853	journal	January 2018
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional Heyd, Jochen; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192 https://doi.org/10.1063/1.1760074	journal	July 2004
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems Dawson, William; Gygi, François Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00826	journal	September 2015
Photoemission from Rare-Gas Solids: Electron Energy Distributions from the Valence Bands Schwentner, N.; Himpsel, F. -J.; Saile, V. Physical Review Letters, Vol. 34, Issue 9 https://doi.org/10.1103/PhysRevLett.34.528	journal	March 1975
Self-consistent hybrid functional for condensed systems Skone, Jonathan H.; Govoni, Marco; Galli, Giulia Physical Review B, Vol. 89, Issue 19 https://doi.org/10.1103/PhysRevB.89.195112	journal	May 2014
Comment on “Generalized Gradient Approximation Made Simple” Zhang, Yingkai; Yang, Weitao Physical Review Letters, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevLett.80.890	journal	January 1998
Intrinsic edge absorption in diamond Clark, C. D.; Dean, P. J.; Harris, P. V. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 277, Issue 1370, p. 312-329 https://doi.org/10.1098/rspa.1964.0025	journal	February 1964
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Optical Properties of Cubic SiC: Luminescence of Nitrogen-Exciton Complexes, and Interband Absorption Choyke, W. J.; Hamilton, D. R.; Patrick, Lyle Physical Review, Vol. 133, Issue 4A https://doi.org/10.1103/PhysRev.133.A1163	journal	February 1964
Gap renormalization of molecular crystals from density-functional theory Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Jain, Manish Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.081204	journal	August 2013
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond Maier, Toni M.; Arbuznikov, Alexei V.; Kaupp, Martin Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 9, Issue 1 https://doi.org/10.1002/wcms.1378	journal	July 2018
Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space Moussa, Jonathan E.; Schultz, Peter A.; Chelikowsky, James R. The Journal of Chemical Physics, Vol. 136, Issue 20 https://doi.org/10.1063/1.4722993	journal	May 2012
Electronic Structure Martin, Richard M. https://doi.org/10.1017/CBO9780511805769	book	January 2004
Combining Wave Function Methods with Density Functional Theory for Excited States Ghosh, Soumen; Verma, Pragya; Cramer, Christopher J. Chemical Reviews, Vol. 118, Issue 15 https://doi.org/10.1021/acs.chemrev.8b00193	journal	April 2018
Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge Yin, M. T.; Cohen, Marvin L. Physical Review B, Vol. 26, Issue 10 https://doi.org/10.1103/PhysRevB.26.5668	journal	November 1982
Optimization algorithm for the generation of ONCV pseudopotentials Schlipf, Martin; Gygi, François Computer Physics Communications, Vol. 196 https://doi.org/10.1016/j.cpc.2015.05.011	journal	November 2015
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection Gygi, François; Duchemin, Ivan Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct3007088	journal	December 2012
Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional Brawand, Nicholas P.; Govoni, Marco; Vörös, Márton Journal of Chemical Theory and Computation, Vol. 13, Issue 7 https://doi.org/10.1021/acs.jctc.7b00368	journal	June 2017
Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works Langreth, David C.; Perdew, John P. Physical Review B, Vol. 21, Issue 12 https://doi.org/10.1103/PhysRevB.21.5469	journal	June 1980
A Spin Dependent Version of the Langreth-Mehl Exchange-Correlation Functional Hu, C. D.; Langreth, David C. Physica Scripta, Vol. 32, Issue 4 https://doi.org/10.1088/0031-8949/32/4/024	journal	October 1985
Ab initio Molecular Dynamics in a Finite Homogeneous Electric Field Umari, P.; Pasquarello, Alfredo Physical Review Letters, Vol. 89, Issue 15 https://doi.org/10.1103/PhysRevLett.89.157602	journal	September 2002
Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments Gerosa, M.; Bottani, C. E.; Di Valentin, C. Journal of Physics: Condensed Matter, Vol. 30, Issue 4 https://doi.org/10.1088/1361-648X/aa9725	journal	December 2017
Quantum-mechanical condensed matter simulations with CRYSTAL Dovesi, Roberto; Erba, Alessandro; Orlando, Roberto Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 4 https://doi.org/10.1002/wcms.1360	journal	March 2018
Density-based mixing parameter for hybrid functionals Marques, Miguel A. L.; Vidal, Julien; Oliveira, Micael J. T. Physical Review B, Vol. 83, Issue 3 https://doi.org/10.1103/PhysRevB.83.035119	journal	January 2011
Local hybrid functionals Jaramillo, Juanita; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 3 https://doi.org/10.1063/1.1528936	journal	January 2003
The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers Gerosa, Matteo; Gygi, Francois; Govoni, Marco Nature Materials, Vol. 17, Issue 12 https://doi.org/10.1038/s41563-018-0192-4	journal	October 2018
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Compact Representations of Kohn-Sham Invariant Subspaces Gygi, François Physical Review Letters, Vol. 102, Issue 16 https://doi.org/10.1103/PhysRevLett.102.166406	journal	April 2009
Band structure calculations based on screened Fock exchange method Shimazaki, Tomomi; Asai, Yoshihiro Chemical Physics Letters, Vol. 466, Issue 1-3 https://doi.org/10.1016/j.cplett.2008.10.012	journal	November 2008
Electronic structure of aqueous solutions: Bridging the gap between theory and experiments Pham, Tuan Anh; Govoni, Marco; Seidel, Robert Science Advances, Vol. 3, Issue 6 https://doi.org/10.1126/sciadv.1603210	journal	June 2017
Optical Properties of Na and Li Halide Crystals at 55 °K Baldini, G.; Bosacchi, B. physica status solidi (b), Vol. 38, Issue 1 https://doi.org/10.1002/pssb.19700380132	journal	January 1970
Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS 2 Cheiwchanchamnangij, Tawinan; Lambrecht, Walter R. L. Physical Review B, Vol. 85, Issue 20 https://doi.org/10.1103/PhysRevB.85.205302	journal	May 2012

Similar Records

First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional

Journal Article · 2018 · Journal of Physical Chemistry Letters · OSTI ID:1489291

Gaiduk, Alex P.; Gustafson, Jeffrey; Gygi, François; +1 more

Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems

Journal Article · 2016 · Physical Review. X · OSTI ID:1328479

Brawand, Nicholas P.; Vörös, Márton; Govoni, Marco; +1 more

Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems

Journal Article · 2016 · Physical Review. X · OSTI ID:1388306

Brawand, Nicholas P.; Vörös, Márton; Govoni, Marco; +1 more

Title: Dielectric-dependent hybrid functionals for heterogeneous materials

Citation Formats

References (93)

Similar Records

Related Subjects