The DOI matches its Crossref record.
Electronic Structure: Basic Theory and Practical Methods
Abstract
The study of the electronic structure of materials is at a momentous stage, with the emergence of computational methods and theoretical approaches. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.
Overview
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
Claims other papers make about this one
Each is checked against this paper’s own text: does it say what the citing paper says it does?
In the citing paper
“whereas 2D tensor-network methods (PEPS, MERA) in principle work for arbitrarily big systems (bosonic, and even fermionic [83] or frustrated [84]) but are biased towards slightly entangled states.”
From Can one trust quantum simulators? (2012) · cites this paper as [84]
Citations
Cited by
Sorted by citations
Items 501–600 of 1,000
Ab initiostudy of uranyl peroxides: Electronic factors behind the phase stability
Ostanin, S., & Zeller, P. (2007) · Physical Review B · doi:10.1103/physrevb.75.073101 · Cited by 35
First-principles calculation of the electron-phonon interaction in semiconductor nanoclusters
Han, P., & Bester, G. (2012) · Physical Review B · doi:10.1103/physrevb.85.235422 · Cited by 35
NMR Solvent Shifts of Adenine in Aqueous Solution from Hybrid QM/MM Molecular Dynamics Simulations
Komin, S., Gossens, C., Tavernelli, I., et al. (2007) · The Journal of Physical Chemistry B · doi:10.1021/jp067263l · Cited by 35
Troeye, B. V., Lherbier, A., Charlier, J., & Gonze, X. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.074001 · Cited by 35
Yamazaki, I., Dong, T., Solcà, R., Tomov, S. Z., Dongarra, J. J., & Schulthess, T. C. (2013) · Concurrency and Computation Practice and Experience · doi:10.1002/cpe.3152 · Cited by 34
Augmented Orbital Minimization Method for Linear Scaling Electronic Structure Calculations
Tsuchida, E. (2007) · Journal of the Physical Society of Japan · doi:10.1143/jpsj.76.034708 · Cited by 34
Potential barrier modification and interface states formation in metal-oxide-metal tunnel junctions
Jung, H., Kim, Y., Jung, K., Im, H., Pashkin, Y. A., Astafiev, O. V., Nakamura, Y., Lee, H., Miyamoto, Y., & Tsai, J.-S. (2009) · Physical Review B · doi:10.1103/physrevb.80.125413 · Cited by 34
Benzene adsorbed on Si(001): The role of electron correlation and finite temperature
Kim, H., Tkatchenko, A., Cho, J., et al. (2012) · Physical Review B · doi:10.1103/physrevb.85.041403 · Cited by 34
Gupta, S., Carrizosa, S. B., McDonald, B., et al. (2016) · Journal of materials research/Pratt's guide to venture capital sources · doi:10.1557/jmr.2016.484 · Cited by 34
Bandgaps of noble and transition metal/ZIF-8 electro/catalysts: a computational study
Baghban, A., Habibzadeh, S., & Ashtiani, F. Z. (2020) · RSC Advances · doi:10.1039/d0ra02943b · Cited by 35
Leading corrections to local approximations
Cangi, A., Lee, D., Elliott, P. D. T. A., et al. (2010) · Physical Review B · doi:10.1103/physrevb.81.235128 · Cited by 34
Sun, H., Zhao, X., Zhang, L., et al. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp110263e · Cited by 34
Spin- and charge-density waves in the Hartree–Fock ground state of the two-dimensional Hubbard model
Xu, J., Chang, C.-C., Walter, E. J., & Zhang, S. (2011) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/23/50/505601 · Cited by 39
Dawson, W. H., & Gygi, F. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00826 · Cited by 33
Wang, Z., & Bevan, K. H. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.93.024303 · Cited by 35
Alkauskas, A., Baratoff, A., & Bruder, C. (2006) · Physical Review B · doi:10.1103/physrevb.73.165408 · Cited by 34
Xiong, X., & Yanai, T. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00404 · Cited by 33
Structural and magnetic phase transitions in simple oxides using hybrid functionals
Alfredsson, M., Brodholt, J. P., Wilson, P. B., et al. (2005) · Molecular Simulation · doi:10.1080/08927020500066684 · Cited by 33
Madejová, J., Balan, E., & Petit, S. (2011) · European Mineralogical Union eBooks · doi:10.1180/emu-notes.9.6 · Cited by 58
Harnessing Exciton–Exciton Annihilation in Two-Dimensional Semiconductors
Linardy, E., Yadav, D., Vella, D., et al. (2020) · Nano Letters · doi:10.1021/acs.nanolett.9b04756 · Cited by 33
Balu, R., Byrd, E. F. C., & Rice, B. M. (2011) · The Journal of Physical Chemistry B · doi:10.1021/jp107760k · Cited by 33
Bandstructure meets many-body theory: the LDA+DMFT method
Held, K., Andersen, O. K., Feldbacher, M., et al. (2008) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/20/6/064202 · Cited by 33
Riikonen, S., & Sánchez‐Portal, D. (2007) · Physical Review B · doi:10.1103/physrevb.76.035410 · Cited by 33
Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride−Electrolyte Interfaces
Zarzycki, P., Kerisit, S., & Rosso, K. M. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp9118666 · Cited by 33
Kraisler, E., & Kronik, L. (2015) · Physical Review A · doi:10.1103/physreva.91.032504 · Cited by 33
Vasileska, D., & Goodnick, S. M. (2006) · Synthesis lectures on computational electromagnetics · doi:10.2200/s00026ed1v01y200605cem006 · Cited by 33
Generalizing deep learning electronic structure calculation to the plane-wave basis
Gong, X., Louie, S. G., Duan, W., & Xu, Y. (2024) · Nature Computational Science · doi:10.1038/s43588-024-00701-9 · Cited by 36
Ab Initio Approaches for Low‐Energy Spin Hamiltonians
Riedl, K., Li, Y., Valentí, R., & Winter, S. M. (2019) · physica status solidi (b) · doi:10.1002/pssb.201800684 · Cited by 37
Correlation effects on ground-state properties of ternary Heusler alloys: First-principles study
Buchelnikov, V. D., Sokolovskiy, V. V., Miroshkina, O. N., et al. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.99.014426 · Cited by 32
Pisarra, M., Dı́az, C., & Martı́n, F. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.195416 · Cited by 32
First-principles modeling of the thermoelectric properties of SrTiO 3 /SrRuO 3 superlattices
García‐Fernández, P., Veríssimo-Alves, M., Bilc, D., et al. (2012) · Physical Review B · doi:10.1103/physrevb.86.085305 · Cited by 32
Accuracy of order-Ndensity-functional theory calculations on DNA systems using CONQUEST
Otsuka, T., Miyazaki, T., Ohno, T., et al. (2008) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/20/29/294201 · Cited by 32
Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method
Anglade, P.-M., & Gonze, X. (2008) · Physical Review B · doi:10.1103/physrevb.78.045126 · Cited by 32
Bruneval, F., Crocombette, J.-P., Gonze, X., et al. (2014) · Physical Review B · doi:10.1103/physrevb.89.045116 · Cited by 32
Multiscale approach to the electronic structure of doped semiconductor surfaces
Sinai, O., Hofmann, O. T., Rinke, P., et al. (2015) · Physical Review B · doi:10.1103/physrevb.91.075311 · Cited by 32
Photoabsorbance and Photovoltage of Crystalline and Amorphous Silicon Slabs with Silver Adsorbates
Vazhappilly, T., Kilin, D. S., & Micha, D. A. (2012) · The Journal of Physical Chemistry C · doi:10.1021/jp306845g · Cited by 32
Density Functional Resonance Theory of Unbound Electronic Systems
Whitenack, D., & Wasserman, A. (2011) · Physical Review Letters · doi:10.1103/physrevlett.107.163002 · Cited by 30
Embedded atom method potential for studying mechanical properties of binary Cu–Au alloys
Gola, A., & Pastewka, L. (2018) · Modelling and Simulation in Materials Science and Engineering · doi:10.1088/1361-651x/aabce4 · Cited by 31
Sharma, A., & Suryanarayana, P. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.035101 · Cited by 32
Magnetic Nanodevices and Spin-Transport Properties of a Two-Dimensional CrSCl Monolayer
Chen, J., Guo, Y., Ma, C., Gong, S., Zhao, C., Wang, T., Dong, X., Jiao, Z., Ma, S., Xu, G., et al. (2023) · Physical Review Applied · doi:10.1103/physrevapplied.19.054013 · Cited by 30
Uniaxial Stress Engineering for High-Performance Ge NMOSFETs
Kobayashi, M., Irisawa, T., Magyari-Köpe, B., et al. (2010) · IEEE Transactions on Electron Devices · doi:10.1109/ted.2010.2042767 · Cited by 31
First-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces
Yu, L., Ranjan, V., Nardelli, M. B., et al. (2009) · Physical Review B · doi:10.1103/physrevb.80.165432 · Cited by 31
Computational Modeling of the Dielectric Function of Silicon Slabs with Varying Thickness
Vazhappilly, T., & Micha, D. A. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp410579k · Cited by 31
Ferrer, M., Gutiérrez, A., Rodrı́guez, L., et al. (2012) · Organometallics · doi:10.1021/om201028q · Cited by 31
Machine learning properties of binary wurtzite superlattices
Pilania, G., & Liu, X.-Y. (2018) · Journal of Materials Science · doi:10.1007/s10853-018-1987-z · Cited by 33
Bönitz, M., Pehlke, E., & Schoof, T. (2013) · Physical Review E · doi:10.1103/physreve.87.037102 · Cited by 31
Interpretation and Automatic Generation of Fermi‐Orbital Descriptors
Schwalbe, S., Trepte, K., Fiedler, L., et al. (2019) · Journal of Computational Chemistry · doi:10.1002/jcc.26062 · Cited by 30
Moldabekov, Z. A., Vorberger, J., & Dornheim, T. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00012 · Cited by 30
Automatic data distribution and load balancing with space-filling curves: implementation in CONQUEST
Brázdová, V., & Bowler, D. R. (2008) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/20/27/275223 · Cited by 29
XPS Core-Level Chemical Shift by Ab Initio Many-Body Theory
Mukatayev, I., Moevus, F., Sklénard, B., et al. (2023) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.3c00173 · Cited by 29
Wannier-function software ecosystem for materials simulations
Marrazzo, A., Beck, S., Margine, E. R., Marzari, N., Mostofi, A. A., Qiao, J., Souza, I., Tsirkin, S. S., Yates, J. R., & Pizzi, G. (2024) · Reviews of Modern Physics · doi:10.1103/revmodphys.96.045008 · Cited by 47
Walter, M., Moseler, M., & Pastewka, L. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.94.041112 · Cited by 29
Control of excitonic absorption by thickness variation in few-layer GaSe
Budweg, A., Yadav, D., Grupp, A., et al. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.100.045404 · Cited by 29
Many-body renormalization of forces in f -electron materials
Plekhanov, E. A., Hasnip, P. J., Sacksteder, V., et al. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.075129 · Cited by 29
Tao, W., Zhu, C., Xu, Q., et al. (2020) · ACS Omega · doi:10.1021/acsomega.0c01713 · Cited by 29
Invariance principles in the theory and computation of transport coefficients
Grasselli, F., & Baroni, S. (2021) · The European Physical Journal B · doi:10.1140/epjb/s10051-021-00152-5 · Cited by 29
Böhme, M., Moldabekov, Z. A., Vorberger, J., & Dornheim, T. (2023) · Physical review. E · doi:10.1103/physreve.107.015206 · Cited by 29
Lim, M., Zhou, Y., Wang, L., Rudolph, V., & Lu, G. Q. (2009) · Asia-Pacific Journal of Chemical Engineering · doi:10.1002/apj.321 · Cited by 29
Skachkov, D., Krykunov, M., Kadantsev, E. S., et al. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100046a · Cited by 29
Efficient Approach for Simulating Distorted Materials
Koskinen, P., & Kit, O. O. (2010) · Physical Review Letters · doi:10.1103/physrevlett.105.106401 · Cited by 29
Large scale plane wave pseudopotential density functional theory calculations on GPU clusters
Wang, L., Wu, Y., Jia, W., et al. (2011) · doi:10.1145/2063384.2063479 · Cited by 29
Ciechanowicz, S., Korona, K. P., Wołoś, A., et al. (2016) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.6b03344 · Cited by 29
Chemical Hardness of Mesoscopic Electrochemical Systems Directly Analyzed from Experimental Data
Miranda, D. A., & Bueno, P. R. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b04020 · Cited by 29
Layer-dependent intrinsic anomalous Hall effect in Fe3GeTe2
Lin, X., & Ni, J. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.100.085403 · Cited by 31
The GW plus cumulant method and plasmonic polarons: application to the homogeneous electron gas*
Caruso, F., & Giustino, F. (2016) · The European Physical Journal B · doi:10.1140/epjb/e2016-70028-4 · Cited by 28
Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis Sets
Irmler, A., Burow, A. M., & Pauly, F. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00122 · Cited by 28
Group theoretical approach to computing phonons and their interactions
Fu, L., Kornbluth, M., Cheng, Z., & Marianetti, C. A. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.100.014303 · Cited by 27
Vona, C., Nabok, D., & Draxl, C. (2021) · Advanced Theory and Simulations · doi:10.1002/adts.202100496 · Cited by 28
Degheidy, A. R., Abuali, A. M., & Elkenany, E. B. (2021) · Applied Physics A · doi:10.1007/s00339-021-04551-4 · Cited by 28
Shi, H., Barnard, A. S., & Snook, I. K. (2012) · Nanotechnology · doi:10.1088/0957-4484/23/6/065707 · Cited by 28
Thermal response to electronic structures of bulk semiconductors
Elabsy, A. M., & Elkenany, E. B. (2009) · Physica B Condensed Matter · doi:10.1016/j.physb.2009.08.072 · Cited by 28
Quantum mechanical study of charge injection at the interface of polyethylene and platinum
Huzayyin, A., Boggs, S. A., & Ramprasad, R. (2011) · IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP) · doi:10.1109/ceidp.2011.6232777 · Cited by 28
Degheidy, A. R., Elabsy, A. M., Abdelwahed, H. G., et al. (2012) · Indian Journal of Physics · doi:10.1007/s12648-012-0059-5 · Cited by 28
Compressing the Most Hydrogen-Rich Inorganic Ion
Markopoulos, G. S., Kroll, P., & Hoffmann, R. (2009) · Journal of the American Chemical Society · doi:10.1021/ja908345e · Cited by 28
Convergence acceleration and stabilization of dynamical mean-field theory calculations
Žitko, R. (2009) · Physical Review B · doi:10.1103/physrevb.80.125125 · Cited by 28
Maximization of the sum of the trace ratio on the Stiefel manifold, II: Computation
Zhang, L.-H., & Li, R. (2014) · Science China Mathematics · doi:10.1007/s11425-014-4825-z · Cited by 28
Localization in Matrix Computations: Theory and Applications
Michele Benzi, A. (2016) · Lecture notes in mathematics · doi:10.1007/978-3-319-49887-4_4 · Cited by 31
Maestri, M., & Iglesia, E. (2018) · Physical Chemistry Chemical Physics · doi:10.1039/c8cp01615a · Cited by 28
Ramaniah, L. M., & Boero, M. (2006) · Physical Review A · doi:10.1103/physreva.74.042505 · Cited by 28
Thermodynamic Properties of Solids: Experiment and Modeling
Chaplot, S. L., Mittal, R., & Choudhury, N. (2010) · doi:10.1002/9783527630417.ch1 · Cited by 28
Quantum computation of stopping power for inertial fusion target design
Rubin, N. C., Berry, D. W., Kononov, A., Malone, F. D., Khattar, T., White, A. F., Lee, J., Neven, H., Babbush, R., & Baczewski, A. (2024) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.2317772121 · Cited by 43
Mauney, C. M., Nardelli, M. B., & Lazzati, D. (2015) · The Astrophysical Journal · doi:10.1088/0004-637x/800/1/30 · Cited by 27
Noguez, C., & Hidalgo, F. (2014) · Chirality · doi:10.1002/chir.22348 · Cited by 27
Quantum simulation of real-space dynamics
Childs, A. M., Leng, J., Li, T., Liu, J.-P., & Zhang, C. (2022) · Quantum · doi:10.22331/q-2022-11-17-860 · Cited by 55
Sun, H., Fan, W., Li, Y., et al. (2010) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp00521e · Cited by 27
Multishell Carrier Transport in Multiwalled Carbon Nanotubes
Agrawal, S., Makala, R. S., Ramprasad, R., & Ramanath, G. (2007) · IEEE Transactions on Nanotechnology · doi:10.1109/tnano.2007.907798 · Cited by 26
Bai, Y., Duff, A. I., Jayaseelan, D. D., et al. (2016) · Journal of the American Ceramic Society · doi:10.1111/jace.14361 · Cited by 27
Huang, L., & Rondinelli, J. M. (2017) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/aa9140 · Cited by 27
APT a next generation QM-based reactive force field model
Rappé, A. K., Bormann-Rochotte, L. M., Wiser, D. C., Hart, J. R., Pietsch, M. A., Casewit, C. J., & Skiff, W. M. (2007) · Molecular Physics · doi:10.1080/00268970701201106 · Cited by 27
Prediction of NMR J-coupling in solids with the planewave pseudopotential approach
Yates, J. R. (2010) · Magnetic Resonance in Chemistry · doi:10.1002/mrc.2646 · Cited by 26
First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study
Hellman, A., & Wang, B. (2017) · Inorganics · doi:10.3390/inorganics5020037 · Cited by 27
From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential
Kraisler, E., Hodgson, M. J. P., & Gross, E. K. U. (2021) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.0c01093 · Cited by 26
Electron Charge Density: A Clue from Quantum Chemistry for Quantum Foundations
Sebens, C. T. (2021) · Foundations of Physics · doi:10.1007/s10701-021-00480-7 · Cited by 38
Pressure response to electronic structures of bulk semiconductors at room temperature
Elabsy, A. M., Degheidy, A. R., Abdelwahed, H. G., et al. (2010) · Physica B Condensed Matter · doi:10.1016/j.physb.2010.05.071 · Cited by 26
P(V) equations of state of solids: Density functional theory calculations and LDA versus GGA scaling
Kunc, K., & Syassen, K. (2010) · Physical Review B · doi:10.1103/physrevb.81.134102 · Cited by 26
Bevan, K. H., Kienle, D., Guo, H., et al. (2008) · Physical Review B · doi:10.1103/physrevb.78.035303 · Cited by 26
Role of molecular electronic structure in inelastic electron tunneling spectroscopy: O2 on Ag(110)
Monturet, S., Alducin, M., & Lorente, N. (2010) · Physical Review B · doi:10.1103/physrevb.82.085447 · Cited by 26
Kornblum, L., Shekhter, P., Slovatizky, Y., et al. (2012) · Physical Review B · doi:10.1103/physrevb.86.125305 · Cited by 26
Gao, C., Zhang, S., Kang, W., et al. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.94.205115 · Cited by 26
Phase Transitions at the Nanoscale in Functional Materials
Saxena, A., & Aeppli, G. (2009) · MRS Bulletin · doi:10.1557/mrs2009.230 · Cited by 26
Metadata
- Authors
- Martin, R. M.
- Affiliations
- University of Illinois Urbana-Champaign (US)
- Corresponding author
- Martin, Richard M.
- ORCID
- Martin, Richard M.
- Venue
- Cambridge University Press eBooks
- Publisher
- Cambridge University Press
- Published
- 2004-04-08
- OpenAlex
- W4238885544
- Cited by
- 1,752
- References
- 0
- Citations by year
- 2026: 59 · 2025: 66 · 2024: 53 · 2023: 69 · 2022: 80 · 2021: 83 · 2020: 102 · 2019: 98 · 2018: 125 · 2017: 71 · 2016: 123 · 2015: 86 · 2014: 91 · 2013: 92 · 2012: 93
- FWCI
- 15.52
- Type
- book
- Language
- en
- Open access
- closed
- Locations
- Cambridge University Press eBooks (publishedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Physics and Astronomy › Condensed Matter Physics › Physics of Superconductivity and Magnetism
- Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
- Keywords
- electronic structure, density functional theory, computational methods, electronic structure theory, material properties
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review