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 801–900 of 1,000
Lithiation properties of sp2 carbon allotropes
Lherbier, A., Marcken, G. V., Troeye, B. V., et al. (2018) · Physical Review Materials · doi:10.1103/physrevmaterials.2.085408 · Cited by 15
Mandal, S., & Nair, N. N. (2020) · Journal of Computational Chemistry · doi:10.1002/jcc.26222 · Cited by 15
Electronic-structure calculations for nonisothermal warm dense matter
Bekx, J. J., Son, S.-K., Ziaja, B., & Santra, R. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.033061 · Cited by 15
Ballone, P., & Cortes–Huerto, R. (2011) · Faraday Discussions · doi:10.1039/c1fd00064k · Cited by 15
Structure of OH−defects in LiNbO3
Lengyel, K., Timón, V., Hernández‐Laguna, A., et al. (2010) · IOP Conference Series Materials Science and Engineering · doi:10.1088/1757-899x/15/1/012015 · Cited by 15
Large-scale first-principles molecular dynamics: moving from terascale to petascale computing
Gygi, F. (2006) · Journal of Physics Conference Series · doi:10.1088/1742-6596/46/1/038 · Cited by 15
Quantum Mechanics of Electrons in Crystals
Böer, K. W., & Pohl, U. W. (2018) · Springer eBooks · doi:10.1007/978-3-319-69150-3_7 · Cited by 15
Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap
Miglio, A., Brousseau-Couture, V., Godbout, É., et al. (2020) · eScholarship (California Digital Library) · doi:10.1038/s41524-020-00434-z · Cited by 14
Catena, R., Emken, T., Maťaš, M., et al. (2023) · Physical Review Research · doi:10.1103/physrevresearch.5.043257 · Cited by 14
Quantum Monte Carlo Techniques and Applications for Warm Dense Matter
Brown, E., Morales, M. A., Pierleoni, C., & Ceperley, D. M. (2014) · Lecture notes in computational science and engineering · doi:10.1007/978-3-319-04912-0_5 · Cited by 14
Jin, H., Shinotsuka, H., Yoshikawa, H., et al. (2013) · Surface and Interface Analysis · doi:10.1002/sia.5196 · Cited by 14
Yarzhemsky, V. G., Murashov, S. V., Nefedov, V. I., et al. (2008) · Inorganic Materials · doi:10.1134/s0020168508110034 · Cited by 14
Kozhevnikov, A., Eguiluz, A. G., & Schulthess, T. C. (2010) · doi:10.1109/sc.2010.55 · Cited by 14
Mohamad, M., Ahmed, R., Shaari, A., et al. (2015) · Journal of Molecular Modeling · doi:10.1007/s00894-015-2582-8 · Cited by 14
Massoud, S. S., Henary, M. M., Maxwell, L., et al. (2018) · New Journal of Chemistry · doi:10.1039/c7nj04150k · Cited by 14
Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures
Speiser, E., Esser, N., Halbig, B., Geurts, J., Schmidt, W. G., & Sanna, S. (2020) · Surface Science Reports · doi:10.1016/j.surfrep.2020.100480 · Cited by 14
Calculated IR absorption spectra for perfluoroalkyl and polyfluoroalkyl (PFAS) molecules
Wallace, S., Lambrakos, S. G., Shabaev, A., & Massa, L. (2021) · Structural Chemistry · doi:10.1007/s11224-021-01738-6 · Cited by 15
Derrien, T. J.-Y., Tancogne-Dejean, N., Жуков, В. П., Appel, H., Rubio, Á., & Bulgakova, N. M. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.l241201 · Cited by 16
Recommendation of Orbitals for G0W0 Calculations on Molecules and Crystals
Zhang, L., Shu, Y., Xing, C., Chen, X., Sun, S., Huang, Y., & Truhlar, D. G. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00242 · Cited by 15
Interplay between multiple length and time scales in complex chemical systems
Bagchi, B., & Chakravarty, C. (2010) · Journal of Chemical Sciences · doi:10.1007/s12039-010-0081-0 · Cited by 14
Pressure induced valence transitions inf-electron systems
Temmerman, W. M., Svane, A., Petit, L., et al. (2007) · Phase Transitions · doi:10.1080/01411590701228703 · Cited by 14
Molecular Dynamics Simulations of Warm Dense Carbon
Whitley, H. D., Sanchez, D. M., Hamel, S., et al. (2015) · Contributions to Plasma Physics · doi:10.1002/ctpp.201400101 · Cited by 14
Çakan, A., Sevik, C., & Bulutay, C. (2016) · Journal of Physics D Applied Physics · doi:10.1088/0022-3727/49/8/085104 · Cited by 14
The Great Diversity of HMX Conformers: Probing the Potential Energy Surface Using CCSD(T)
Molt, R. W., Watson, T., Bazanté, A. P., et al. (2013) · The Journal of Physical Chemistry A · doi:10.1021/jp311073m · Cited by 14
Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO
Logsdail, A. J., Downing, C. A., Keal, T. W., et al. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b07846 · Cited by 14
Mo, C., Fu, Z., Zhang, P., Kang, W., Zhang, W., & He, X. T. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.195127 · Cited by 14
Holey Graphene: Topological Control of Electronic Properties and Electric Conductivity
Валерьевич, Б. П., & Glukhova, O. E. (2021) · Nanomaterials · doi:10.3390/nano11051074 · Cited by 14
Kong, Y., & Liu, B. (2007) · Journal of the Physical Society of Japan · doi:10.1143/jpsj.76.024605 · Cited by 14
Sevik, C., & Bulutay, C. (2006) · Physical Review B · doi:10.1103/physrevb.74.193201 · Cited by 14
First-principles calculations of structural, electronic, and thermodynamic properties of Na2BeH4
Hu, C., Wang, Y., Chen, D. M., et al. (2007) · Physical Review B · doi:10.1103/physrevb.76.144104 · Cited by 14
Chemical Bonding and Electronic and Magnetic Structure in LaOFeAs
Wojdeł, J. C., Moreira, I. D. P. R., & Illas, F. (2009) · Journal of the American Chemical Society · doi:10.1021/ja808519y · Cited by 14
Understanding the Metal–Molecule Interface from First Principles
Kronik, L., & Morikawa, Y. (2013) · doi:10.1002/9783527653171.ch3 · Cited by 14
Free energy methods in Coupled Electron Ion Monte CarloPreprint
Liberatore, E., Morales, M. A., Ceperley, D. M., & Pierleoni, C. (2016) · Cited by 14
Stievano, L., & Wagner, F. E. (2012) · doi:10.1002/9783527645329.ch10 · Cited by 14
A posteriori error estimation for the non-self-consistent Kohn–Sham equations
Herbst, M. F., Levitt, A., & Eric Cancès, B. (2020) · Faraday Discussions · doi:10.1039/d0fd00048e · Cited by 20
Data-Driven Compression of Electron-Phonon Interactions
Luo, Y., Desai, D., Chang, B. K., et al. (2024) · Physical Review X · doi:10.1103/physrevx.14.021023 · Cited by 13
Istas, M., Jensen, S., Yang, Y., et al. (2025) · Physical review. E · doi:10.1103/physreve.111.045307 · Cited by 13
Electrolytes in biomolecular systems studied with the 3D-RISM/RISM theory
Maruyama, Y., Yoshida, N., & Hirata, F. (2011) · Interdisciplinary Sciences Computational Life Sciences · doi:10.1007/s12539-011-0104-7 · Cited by 13
Dielectric Response of High Explosives at THz Frequencies Calculated Using Density Functional Theory
Huang, L., Shabaev, A., Lambrakos, S. G., et al. (2011) · Journal of Materials Engineering and Performance · doi:10.1007/s11665-011-0020-3 · Cited by 13
Dynamics of polaron formation in Li 2 O 2 from density functional perturbation theory
Feng, Z., Timoshevskii, V., Mauger, A., et al. (2013) · Physical Review B · doi:10.1103/physrevb.88.184302 · Cited by 13
Vibrational and dielectric properties of monolayer transition metal dichalcogenides
Pike, N. A., Dewandre, A., Troeye, B. V., Gonze, X., & Verstraete, M. J. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.074009 · Cited by 15
Code interoperability extends the scope of quantum simulations
Govoni, M., Whitmer, J. K., Pablo, J., Gygi, F., & Galli, G. (2021) · npj Computational Materials · doi:10.1038/s41524-021-00501-z · Cited by 13
Lin, C.-C., Motamarri, P., & Gavini, V. (2021) · npj Computational Materials · doi:10.1038/s41524-021-00517-5 · Cited by 13
First-principles calculations of Mg2FeH6 under high pressures and hydrogen storage properties
Ziani, H., Gueddim, A., & Bouarissa, N. (2023) · Journal of Molecular Modeling · doi:10.1007/s00894-023-05463-1 · Cited by 13
Electrocatalytic study of the hydrogen evolution reaction on MoS 2 /BP and MoSSe/BP in acidic media
Singh, A., Jain, M., Bhumla, P., & Bhattacharya, S. (2023) · Nanoscale Advances · doi:10.1039/d3na00215b · Cited by 13
Pilania, G., Sadowski, T., & Ramprasad, R. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp807498n · Cited by 13
On the dipolar electric field response of large systems
Springborg, M., & Kirtman, B. (2011) · Theoretical Chemistry Accounts · doi:10.1007/s00214-011-0983-z · Cited by 13
Optical properties of gallium phosphide (GaP) nanowires
Singh, S., & Srivastava, P. (2012) · Applied Nanoscience · doi:10.1007/s13204-012-0096-6 · Cited by 13
Jain, V. K., Pradip, & Rai, B. (2015) · Transactions of the Indian Institute of Metals · doi:10.1007/s12666-015-0722-6 · Cited by 13
Lattice dynamics of neodymium: Influence of 4f electron correlations
Waller, O., Piekarz, P., Bosak, A., et al. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.94.014303 · Cited by 13
Vanadium clusters formation in geometrically frustrated spinel oxide AlV2O4
Talanov, M. V., Широков, В. Б., Avakyan, L. A., et al. (2018) · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · doi:10.1107/s2052520618007242 · Cited by 13
Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo
Zhang, S. (2018) · Springer eBooks · doi:10.1007/978-3-319-42913-7_47-1 · Cited by 13
Vanadium Oxides: Synthesis, Properties, and Applications
Lamsal, C., & Ravindra, N. M. (2019) · Semiconductors · doi:10.1007/978-3-030-02171-9_4 · Cited by 13
Numerical aspect of large-scale electronic state calculation for flexible device material
Hoshi, T., Imachi, H., Kuwata, A., et al. (2019) · Japan Journal of Industrial and Applied Mathematics · doi:10.1007/s13160-019-00358-2 · Cited by 13
Localization of Matrix Factorizations
Krishtal, I., Strohmer, T., & Wertz, T. (2014) · Foundations of Computational Mathematics · doi:10.1007/s10208-014-9196-x · Cited by 13
Density-density functionals and effective potentials in many-body electronic structure calculations
Reboredo, F. A., & Kent, P. R. C. (2008) · Physical Review B · doi:10.1103/physrevb.77.245110 · Cited by 13
Li, G.-L., Li, W., & Li, C. (2010) · Physical Review B · doi:10.1103/physrevb.82.235109 · Cited by 13
Clérouin, J., Starrett, C. E., Noiret, P., et al. (2012) · Contributions to Plasma Physics · doi:10.1002/ctpp.201100043 · Cited by 13
Sun, T., Wang, J., & Kang, W. (2014) · Europhysics Letters (EPL) · doi:10.1209/0295-5075/105/16004 · Cited by 13
Kohyama, M., Tanaka, S., Okazaki-Maeda, K., et al. (2007) · MATERIALS TRANSACTIONS · doi:10.2320/matertrans.48.675 · Cited by 13
Pennington, R. S., Coll, C., Estradé, S., et al. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.024112 · Cited by 13
Exploring the accuracy of relative molecular energies with local correlation theory
Subotnik, J. E., & Head‐Gordon, M. (2008) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/20/29/294211 · Cited by 13
Solid‐State Nuclear Magnetic Resonance Spectroscopy
Ashbrook, S. E., Dawson, D. M., & Griffin, J. M. (2013) · doi:10.1002/9781118681909.ch1 · Cited by 13
Electronic properties of silica nanowiresPreprint
Bilalbegović, G. (2006) · Cited by 13
Tan, Y., Gatts, J., Fu, C., et al. (2025) · Small · doi:10.1002/smll.202504677 · Cited by 12
Deep-learning electronic structure calculations
Tang, Z., Chen, H., Li, Y., Qian, Y., Wang, Y., Fu, W., Li, J., Si, C., WenHui, D. U. A. N., Chen, J., et al. (2025) · Nature Computational Science · doi:10.1038/s43588-025-00932-4 · Cited by 14
Lee, S. Y., Bang, J., Song, H. Y., et al. (2021) · npj Quantum Materials · doi:10.1038/s41535-021-00319-4 · Cited by 12
Kaur, J., & Chakraborty, S. (2022) · ACS Applied Energy Materials · doi:10.1021/acsaem.1c03824 · Cited by 13
Optical bounds on many-electron localization
Souza, I., Martin, R. M., & Stengel, M. (2025) · SciPost Physics · doi:10.21468/scipostphys.18.4.127 · Cited by 12
Self-citationModeling the surface photovoltage of silicon slabs with varying thickness
Vazhappilly, T., Kilin, D. S., & Micha, D. A. (2015) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/27/13/134204 · Cited by 12
Kallmayer, M., Klaer, P., Schneider, H., et al. (2011) · Physical Review B · doi:10.1103/physrevb.84.054448 · Cited by 12
Ballistic conductance of oxygen and sulfur-incorporated zigzag Au atomic wires
Ishida, H. (2008) · Physical Review B · doi:10.1103/physrevb.77.155415 · Cited by 12
Fast, efficient, and accurate dielectric screening using a local real-space approach
Vinson, J., & Shirley, E. L. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.103.245143 · Cited by 12
Pathrudkar, S., Yu, H. M., Ghosh, S., & Banerjee, A. (2022) · Physical review. B./Physical review. B · doi:10.1103/physrevb.105.195141 · Cited by 16
Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields
Ballone, P. (2013) · Entropy · doi:10.3390/e16010322 · Cited by 14
Yıldırım, H., & Bulutay, C. (2008) · Physical Review B · doi:10.1103/physrevb.78.115307 · Cited by 12
Chemical ordering in Cr 3 Al and relation to semiconducting behavior
Boekelheide, Z. A., Stewart, D. A., & Hellman, F. (2012) · Physical Review B · doi:10.1103/physrevb.86.085120 · Cited by 12
ESTEST: a framework for the validation and verification of electronic structure codes
Yuan, G., & Gygi, F. (2010) · Computational Science & Discovery · doi:10.1088/1749-4699/3/1/015004 · Cited by 12
Rebaza, A. V. G., Desimoni, J., Kurian, S., et al. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp205060h · Cited by 12
Baranovskiy, A., Harush, M. B., & Amouyal, Y. (2019) · Advanced Theory and Simulations · doi:10.1002/adts.201800162 · Cited by 12
Lihm, J.-M., & Park, C.-H. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.99.125117 · Cited by 12
Analysis of the divide-and-conquer method for electronic structure calculations
Chen, J., & Lu, J. (2015) · Mathematics of Computation · doi:10.1090/mcom/3066 · Cited by 12
Review Article on Density Functional Theory
Kapil, J., Shukla, P., & Pathak, A. (2020) · Springer proceedings in physics · doi:10.1007/978-981-15-8625-5_22 · Cited by 12
Multi-scale approach to first-principles electron transport beyond 100 nm
Calogero, G., Papior, N., Koleini, M. M., et al. (2019) · Technical University of Denmark, DTU Orbit (Technical University of Denmark, DTU) · Cited by 12
Boccalini, M., Cammi, R., Pagliai, M., et al. (2021) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.1c02595 · Cited by 12
Density Functional Theory Based Ab Initio Molecular Dynamics Using the Car-Parrinello Approach
Vuilleumier, R. (2007) · Springer eBooks · doi:10.1007/3-540-35273-2_7 · Cited by 12
Cl-intercalated graphene on SiC: Influence of van der Waals forces
Cheng, Y., Zhu, Z. Y., & Schwingenschlögl, U. (2013) · Europhysics Letters (EPL) · doi:10.1209/0295-5075/101/27008 · Cited by 12
Bevan, K. H., Zhu, W., Stocks, G. M., et al. (2012) · Physical Review B · doi:10.1103/physrevb.85.235421 · Cited by 12
Refson, K., Montanari, B., Mitev, P. D., et al. (2013) · Physical Review B · doi:10.1103/physrevb.88.136101 · Cited by 12
Spectroscopy of the Hubbard dimer: the spectral potential
Vanzini, M., Reining, L., & Gatti, M. (2018) · The European Physical Journal B · doi:10.1140/epjb/e2018-90277-3 · Cited by 14
A mathematical aspect of Hohenberg-Kohn theorem
Zhou, A. (2018) · Science China Mathematics · doi:10.1007/s11425-018-9337-2 · Cited by 12
What is Density Functional Theory?
Sholl, D. S., & Steckel, J. A. (2009) · doi:10.1002/9780470447710.ch1 · Cited by 12
Ghebouli, M. A., Bouferrache, K., Ghebouli, B., et al. (2026) · Materials & Design · doi:10.1016/j.matdes.2026.115932 · Cited by 11
Macheda, F., Barone, P., & Mauri, F. (2024) · Physical review. B./Physical review. B · doi:10.1103/physrevb.110.094306 · Cited by 12
Impact of Interface and Surface Oxide Defects on WS2 Electronic Properties from First Principles
Troeye, B. V., Ducry, F., Dossena, M., Luisier, M., Afzalian, A., & Pourtois, G. (2025) · ACS Nano · doi:10.1021/acsnano.4c08959 · Cited by 12
h — P Finite element approximation for full-potential electronic structure calculations
Maday, Y. (2014) · Chinese Annals of Mathematics Series B · doi:10.1007/s11401-013-0819-3 · Cited by 11
Sarkar, S., & Kronik, L. (2016) · Molecular Physics · doi:10.1080/00268976.2016.1150531 · Cited by 11
Murphy, D., & Sparkes, B. M. (2016) · Physical review. E · doi:10.1103/physreve.94.021201 · Cited by 11
Correlations between conduction electrons in dense plasmas
Shaffer, N. R., & Starrett, C. E. (2020) · Physical review. E · doi:10.1103/physreve.101.013208 · Cited by 11
Tabular electrical conductivity for aluminium
Starrett, C. E., Perriot, R., Shaffer, N. R., et al. (2019) · Contributions to Plasma Physics · doi:10.1002/ctpp.201900123 · Cited by 11
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