Cited by 1,752Advanced Chemical Physics StudiesPhysics of Superconductivity and MagnetismThermodynamic and Structural Properties of Metals and Alloys

The DOI matches its Crossref record.

Electronic Structure: Basic Theory and Practical Methods

Martin, Richard M.·2004·Cambridge University Press eBooks

DOI 10.1017/cbo9780511805769

Open this paper in CoChat — free account

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.

Integrity signals

Registry

Crossref · 10.1017/cbo9780511805769

Cites

Statistics

Recomputing p-values needs the paper’s full text.

Claims the paper makes

This paper’s full text isn’t openly available, so its claims and self-check weren’t run. The registry and citation checks still apply.

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?

Sorted by citations

Items 301–400 of 1,000

Photoinduced Charge Transfer from Titania to Surface Doping Site
Инербаев, Т. М., Hoefelmeyer, J. D., & Kilin, D. S. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp311076w · Cited by 65
Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors
Cui, Z., Wang, Y., Zhang, M., et al. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.8b00919 · Cited by 65
Time‐Resolved Terahertz Spectroscopy Studies on 2D Van der Waals Materials
Han, P., Wang, X., & Zhang, Y. (2019) · Advanced Optical Materials · doi:10.1002/adom.201900533 · Cited by 67
Multiscale modelling of irradiation in nanostructures
Nordlund, K., & Djurabekova, F. (2014) · Journal of Computational Electronics · doi:10.1007/s10825-013-0542-z · Cited by 65
Promising thermoelectric properties of phosphorenes
Sevik, C., & Sevinçli, H. (2016) · Nanotechnology · doi:10.1088/0957-4484/27/35/355705 · Cited by 65
Mechanisms of Pyroelectricity in Three- and Two-Dimensional Materials
Liu, J., & Pantelides, S. T. (2018) · Physical Review Letters · doi:10.1103/physrevlett.120.207602 · Cited by 65
Syntheses of five new layered quaternary chalcogenides SrScCuSe 3 , SrScCuTe 3 , BaScCuSe 3 , BaScCuTe 3 , and BaScAgTe 3 : crystal structures, thermoelectric properties, and electronic structures
Ishtiyak, M., Jana, S., Karthikeyan, R., Ramesh, M., Tripathy, B., Malladi, S. K., Niranjan, M. K., & Prakash, J. (2021) · Inorganic Chemistry Frontiers · doi:10.1039/d1qi00717c · Cited by 61
OptaDOS - a new tool for EELS calculations
Nicholls, R. J., Morris, A. J., Pickard, C. J., et al. (2012) · Journal of Physics Conference Series · doi:10.1088/1742-6596/371/1/012062 · Cited by 64
Computational studies of doped nanostructures
Chelikowsky, J. R., Alemany, M. M. G., Chan, T.-L., et al. (2011) · Reports on Progress in Physics · doi:10.1088/0034-4885/74/4/046501 · Cited by 64
Multiscale prediction of mechanical behavior of ferrite–pearlite steel with numerical material testing
Watanabe, I., Setoyama, D., Nagasako, N., et al. (2011) · International Journal for Numerical Methods in Engineering · doi:10.1002/nme.3264 · Cited by 64
First-principles study of Ce3+-doped lanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification
Jia, Y., Miglio, A., Poncé, S., Gonze, X., & Mikami, M. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.93.155111 · Cited by 66
Using Wannier functions to improve solid band gap predictions in density functional theory
Ma, J., & Wang, L. (2016) · Scientific Reports · doi:10.1038/srep24924 · Cited by 64
A new 2D monolayer BiXene, M 2 C (M = Mo, Tc, Os)
Sun, W., Li, Y., Wang, B., et al. (2016) · Nanoscale · doi:10.1039/c6nr03602c · Cited by 64
Solvation Effects on Methanol Decomposition on Pd(111), Pt(111), and Ru(0001)
García‐Ratés, M., García‐Muelas, R., & López, N. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b05545 · Cited by 64
Localized bases of eigensubspaces and operator compression
Weinan, E., Li, T., & Lu, J. (2010) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0913345107 · Cited by 63
Long-range quadrupole electron-phonon interaction from first principles
Park, J., Zhou, J.-J., Jhalani, V. A., et al. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.125203 · Cited by 63
Atomic‐Scale Visualization of Multiferroicity in Monolayer NiI2
Amini, M., Fumega, A. O., González‐Herrero, H., et al. (2024) · Advanced Materials · doi:10.1002/adma.202311342 · Cited by 63
Theoretical Investigation of Ta2O5, TaON, and Ta3N5: Electronic Band Structures and Absolute Band Edges
Cui, Z., & Jiang, H. Y. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.6b12370 · Cited by 63
High-throughput search for caloric materials: the CaloriCool approach
Zarkevich, N. A., Johnson, D. D., & Pecharsky, V. K. (2017) · Journal of Physics D Applied Physics · doi:10.1088/1361-6463/aa9bd0 · Cited by 63
Calculating the transport properties of magnetic materials from first principles including thermal and alloy disorder, noncollinearity, and spin-orbit coupling
Starikov, A. A., Liu, Y., Yuan, Z., & Kelly, P. J. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.214415 · Cited by 63
Exploiting Periodic First-Principles Calculations in NMR Spectroscopy of Disordered Solids
Ashbrook, S. E., & Dawson, D. M. (2013) · Accounts of Chemical Research · doi:10.1021/ar300303w · Cited by 62
Dielectric-dependent hybrid functionals for heterogeneous materials
Zheng, H., Govoni, M., & Galli, G. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.073803 · Cited by 68
Interpolative Separable Density Fitting through Centroidal Voronoi Tessellation with Applications to Hybrid Functional Electronic Structure Calculations
Dong, K., Hu, W., & Lin, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b01113 · Cited by 62
MoS 2 and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts
Singh, A., Jain, M., & Bhattacharya, S. (2021) · Nanoscale Advances · doi:10.1039/d1na00154j · Cited by 65
Ab initio calculation of real solids via neural network ansatz
Li, X., Li, Z., & Chen, J. (2022) · Nature Communications · doi:10.1038/s41467-022-35627-1 · Cited by 63
Unified theory of electron–phonon renormalization and phonon-assisted optical absorption
Patrick, C. E., & Giustino, F. (2014) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/26/36/365503 · Cited by 62
Merging GW with DMFT and non-local correlations beyond
Tomczak, J. M., Liu, P., Toschi, A., et al. (2017) · The European Physical Journal Special Topics · doi:10.1140/epjst/e2017-70053-1 · Cited by 62
Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics
Horner, D. A., Lambert, F., Kress, J. D., et al. (2009) · Physical Review B · doi:10.1103/physrevb.80.024305 · Cited by 61
Structural and dynamical properties of hot dense matter by a Thomas-Fermi-Dirac molecular dynamics
Lambert, F., Clérouin, J., & Mazevet, S. (2006) · Europhysics Letters (EPL) · doi:10.1209/epl/i2006-10184-7 · Cited by 61
Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C 60
Muhli, H., Chen, X., Bartók, A. P., Hernández-León, P., Cśanyi, G., Ala-Nissilä, T., & Miguel, A. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.054106 · Cited by 60
First-principles study of a sodium borosilicate glass-former. I. The liquid state
Pédesseau, L., Ispas, S., & Kob, W. (2015) · Physical Review B · doi:10.1103/physrevb.91.134201 · Cited by 60
Viscosity and mutual diffusion of deuterium-tritium mixtures in the warm-dense-matter regime
Kress, J. D., Cohen, J. S., Horner, D. A., et al. (2010) · Physical Review E · doi:10.1103/physreve.82.036404 · Cited by 60
Interatomic force constants including the DFT-D dispersion contribution
Troeye, B. V., Torrent, M., & Gonze, X. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.93.144304 · Cited by 60
Mirror-symmetric Magneto-optical Kerr Rotation using Visible Light in [(GeTe)2(Sb2Te3)1]n Topological Superlattices
Bang, D., Awano, H., Tominaga, J., Kolobov, A. V., Fons, P., Saito, Y., Makino, K., Nakano, T., Hase, M., Takagaki, Y., et al. (2014) · Scientific Reports · doi:10.1038/srep05727 · Cited by 59
Accurate polarization within a unified Wannier function formalism
Stengel, M., & Spaldin, N. A. (2006) · Physical Review B · doi:10.1103/physrevb.73.075121 · Cited by 59
Water Splits To Degrade Two-Dimensional Group-IV Monochalcogenides in Nanoseconds
Barraza‐Lopez, S., & Kaloni, T. P. (2018) · ACS Central Science · doi:10.1021/acscentsci.8b00589 · Cited by 59
Compact Representations of Kohn-Sham Invariant Subspaces
Gygi, F. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.166406 · Cited by 59
Electrochemical phase diagrams for Ti oxides from density functional calculations
Huang, L., & Rondinelli, J. M. (2015) · Physical Review B · doi:10.1103/physrevb.92.245126 · Cited by 61
Precise effective masses from density functional perturbation theory
Janssen, J. L., Gillet, Y., Poncé, S., et al. (2016) · Physical review. B./Physical review. B · doi:10.1103/physrevb.93.205147 · Cited by 59
Interstitial Site Engineering for Creating Unusual Red Emission in La3Si6N11:Ce3+
You, S., Li, S., Jia, Y., & Xie, R. (2020) · Chemistry of Materials · doi:10.1021/acs.chemmater.0c01151 · Cited by 58
Phase stability and magnetic properties in fcc Fe-Cr-Mn-Ni alloys from first-principles modeling
Fedorov, M., Wróbel, J. S., Fernandez-Caballero, A., Kurzydłowski, K. J., & Manh, D. N. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.174416 · Cited by 56
Deep-Learning Density Functional Perturbation Theory
Li, H., Tang, Z., Fu, J., Dong, W.-H., Zou, N., Gong, X., Duan, W., & Xu, Y. (2024) · Physical Review Letters · doi:10.1103/physrevlett.132.096401 · Cited by 59
Ab initio derivation of Hubbard models for cold atoms in optical lattices
Walters, R., Cotugno, G., Johnson, T. H., Clark, S. R. L., & Jaksch, D. (2013) · Physical Review A · doi:10.1103/physreva.87.043613 · Cited by 57
First-principles simulations and shock Hugoniot calculations of warm dense neon
Driver, K. P., & Militzer, B. (2015) · Physical Review B · doi:10.1103/physrevb.91.045103 · Cited by 58
Coupling quantum Monte Carlo and independent-particle calculations: Self-consistent constraint for the sign problem based on the density or the density matrix
Qin, M., Shi, H., & Zhang, S. (2016) · Physical Review B · doi:10.1103/physrevb.94.235119 · Cited by 58
Current-density implementation for calculating flexoelectric coefficients
Dreyer, C. E., Stengel, M., & Vanderbilt, D. H. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.075153 · Cited by 57
Urbach tails of amorphous silicon
Drabold, D. A., Li, Y., Cai, B., et al. (2011) · Physical Review B · doi:10.1103/physrevb.83.045201 · Cited by 57
First-principles optical response of semiconductors and oxide materials
Bernasconi, L., Tomić, S., Ferrero, M., Rérat, M., Orlando, R., Dovesi, R., & Harrison, N. M. (2011) · Physical Review B · doi:10.1103/physrevb.83.195325 · Cited by 57
Screening of ionic cores in partially ionized plasmas within linear response
Gericke, D. O., Vorberger, J., Wünsch, K., & Gregori, G. (2010) · Physical Review E · doi:10.1103/physreve.81.065401 · Cited by 57
Computational Aspects of Nitrogen-Rich HEDMs
Rice, B. M., Byrd, E. F. C., & Mattson, W. D. (2007) · Springer eBooks · doi:10.1007/430_2006_053 · Cited by 57
Surface Photovoltage at Nanostructures on Si Surfaces: Ab Initio Results
Kilin, D. S., & Micha, D. A. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp808908x · Cited by 56
High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects
Bianco, R., Errea, I., Calandra, M., et al. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.214101 · Cited by 56
Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional
Tamblyn, I., Refaely‐Abramson, S., Neaton, J. B., & Kronik, L. (2014) · The Journal of Physical Chemistry Letters · doi:10.1021/jz5010939 · Cited by 55
DFT calculations of quadrupolar solid‐state NMR properties: Some examples in solid‐state inorganic chemistry
Cuny, J., Messaoudi, S., Alonzo, V., et al. (2008) · Journal of Computational Chemistry · doi:10.1002/jcc.21028 · Cited by 55
Towards an integrated modeling of the plasma-solid interface
Bönitz, M., Filinov, A., Abraham, J.-W., Balzer, K., Kählert, H., Pehlke, E., Bronold, F. X., Pamperin, M., Becker, M., Loffhagen, D., et al. (2019) · Frontiers of Chemical Science and Engineering · doi:10.1007/s11705-019-1793-4 · Cited by 59
First-principles study of a sodium borosilicate glass-former. II. The glass state
Pédesseau, L., Ispas, S., & Kob, W. (2015) · Physical Review B · doi:10.1103/physrevb.91.134202 · Cited by 55
How Interatomic Steps in the Exact Kohn–Sham Potential Relate to Derivative Discontinuities of the Energy
Hodgson, M. J. P., Kraisler, E., Schild, A., et al. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.7b02615 · Cited by 54
Stability of nanoscale co-precipitates in a superalloy: A combined first-principles and atom probe tomography study
Geng, W. T., Ping, D., Gu, Y., et al. (2007) · Physical Review B · doi:10.1103/physrevb.76.224102 · Cited by 53
Protonated Carboxyl Anchor for Stable Adsorption of Ru N749 Dye (Black Dye) on a TiO2 Anatase (101) Surface
Sodeyama, K., Sumita, M., O’Rourke, C., et al. (2012) · The Journal of Physical Chemistry Letters · doi:10.1021/jz201583n · Cited by 53
Amino Acid Anions in Organic Ionic Compounds. An ab Initio Study of Selected Ion Pairs
Benedetto, A., Bodo, E., Gontrani, L., Ballone, P., & Caminiti, R. (2014) · The Journal of Physical Chemistry B · doi:10.1021/jp412281n · Cited by 53
Multiscale time-dependent density functional theory for a unified description of ultrafast dynamics: Pulsed light, electron, and lattice motions in crystalline solids
Yamada, A., & Yabana, K. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.99.245103 · Cited by 54
Inelastic Spectroscopy Identification of STM-Induced Benzene Dehydrogenation
Bocquet, M., Lesnard, H., & Lorente, N. (2006) · Physical Review Letters · doi:10.1103/physrevlett.96.096101 · Cited by 53
Pseudoatom molecular dynamics
Starrett, C. E., Daligault, J., & Saumon, D. (2015) · Physical Review E · doi:10.1103/physreve.91.013104 · Cited by 52
Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics
Isaacs, E. B., Sharifzadeh, S., Ma, B., et al. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz201148k · Cited by 52
Large-scale all-electron density functional theory calculations using an enriched finite-element basis
Kanungo, B., & Gavini, V. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.95.035112 · Cited by 52
Dynamical stability of two-dimensional metals in the periodic table
Ono, S. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.165424 · Cited by 58
Phonons, magnons, and lattice thermal transport in antiferromagnetic semiconductor MnTe
Mu, S., Hermann, R. P., Gorsse, S., Zhao, H., Manley, M. E., Fishman, R. S., & Lindsay, L. (2019) · Physical Review Materials · doi:10.1103/physrevmaterials.3.025403 · Cited by 51
Pressure, relaxation volume, and elastic interactions in charged simulation cells
Bruneval, F., Varvenne, C., Crocombette, J.-P., et al. (2015) · Physical Review B · doi:10.1103/physrevb.91.024107 · Cited by 51
Electron Localization in the Quantum Hall Regime
Resta, R. (2005) · Physical Review Letters · doi:10.1103/physrevlett.95.196805 · Cited by 51
Electronic transport properties of SrTiO3 and its alloys: Sr1−xLaxTiO3 and SrTi1−xMxO3 (M=Nb,Ta)
Kınacı, A., Sevik, C., & Çağın, T. (2010) · Physical Review B · doi:10.1103/physrevb.82.155114 · Cited by 51
Numerical analysis of finite dimensional approximations of Kohn–Sham models
Chen, H., Gong, X.-G., He, L., et al. (2011) · Advances in Computational Mathematics · doi:10.1007/s10444-011-9235-y · Cited by 50
Liquid-phase thermodynamics and structures in the Cu–Nb binary system
Zhang, L., Martínez, E., Caro, A., et al. (2013) · Modelling and Simulation in Materials Science and Engineering · doi:10.1088/0965-0393/21/2/025005 · Cited by 50
Studying the electronic and phononic structure of penta-graphane
Einollahzadeh, H., Fazeli, S. M., & Dariani, R. S. (2016) · Science and Technology of Advanced Materials · doi:10.1080/14686996.2016.1219970 · Cited by 50
Topological Insulators for Mode-locking of 2-μm Fiber Lasers
Jhon, Y. I., Lee, J., Jhon, Y. M., & Lee, J. H. (2018) · IEEE Journal of Selected Topics in Quantum Electronics · doi:10.1109/jstqe.2018.2811903 · Cited by 51
Fast, scalable and accurate finite-element based ab initio calculations using mixed precision computing
Das, S. K., Motamarri, P., Gavini, V., Turcksin, B., Li, Y. W., & Leback, B. (2019) · International Conference for High Performance Computing, Networking, Storage and Analysis (SC) · doi:10.1145/3295500.3357157 · Cited by 54
Ab initiomolecular dynamics simulations of dense boron plasmas up to the semiclassical Thomas-Fermi regime
Mazevet, S., Lambert, F., François Bottin, A., et al. (2007) · Physical Review E · doi:10.1103/physreve.75.056404 · Cited by 50
The Vibrational Spectrum and Ultimate Modulus of Polyethylene
Barrera, G. D., Parker, S. F., Ramirez-Cuesta, A. J., & Mitchell, P. C. H. (2006) · Macromolecules · doi:10.1021/ma052602e · Cited by 49
Optimized Quantum Mechanics/Molecular Mechanics Strategies for Nitrile Vibrational Probes: Acetonitrile and para-Tolunitrile in Water and Tetrahydrofuran
Lindquist, B. A., Haws, R. T., & Corcelli, S. A. (2008) · The Journal of Physical Chemistry B · doi:10.1021/jp804900u · Cited by 49
Efficient systematic scheme to construct second-principles lattice dynamical models
Escorihuela–Sayalero, C., Wojdeł, J. C., & Íñiguez, J. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.95.094115 · Cited by 49
Pressure induced band inversion, electronic and structural phase transitions in InTe: A combined experimental and theoretical study
Rajaji, V., Pal, K., Sarma, S. C., Joseph, B., Peter, S. C., Waghmare, U. V., & Narayana, C. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.97.155158 · Cited by 49
Tuplewise Material Representation Based Machine Learning for Accurate Band Gap Prediction
Na, G. S., Jang, S., Lee, Y., & Chang, H. (2020) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.0c07802 · Cited by 47
Approximate Density Functionals: Which Should I Choose?
Rappoport, D., Crawford, N. R. M., Furche, F., et al. (2005) · Encyclopedia of Inorganic Chemistry · doi:10.1002/0470862106.ia615 · Cited by 49
Linear-scaling subspace-iteration algorithm with optimally localized nonorthogonal wave functions for Kohn-Sham density functional theory
Garcı́a-Cervera, C. J., Lu, J., Xuan, Y., et al. (2009) · Physical Review B · doi:10.1103/physrevb.79.115110 · Cited by 48
Electronic Band Structures of ATaO3(A = Li, Na, and K) from First-Principles Many-Body Perturbation Theory
Wang, H., Wu, F., & Jiang, H. Y. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp2047294 · Cited by 48
Ab initioestimate of temperature dependence of electrical conductivity in a model amorphous material: Hydrogenated amorphous silicon
Abtew, T. A., Zhang, M., & Drabold, D. A. (2007) · Physical Review B · doi:10.1103/physrevb.76.045212 · Cited by 48
Meta-GGA SCAN Functional in the Prediction of Ground State Properties of Magnetic Materials: Review of the Current State
Sokolovskiy, V. V., Baigutlin, D. R., Miroshkina, O. N., & Buchelnikov, V. D. (2023) · Metals · doi:10.3390/met13040728 · Cited by 48
Germanane: A Low Effective Mass and High Bandgap 2-D Channel Material for Future FETs
Ghosh, R., Brahma, M., & Mahapatra, S. (2014) · IEEE Transactions on Electron Devices · doi:10.1109/ted.2014.2325136 · Cited by 47
Tin telluride: A weakly co-elastic metal
Salje, E. K. H., Safarik, D. J., Modic, K. A., Gubernatis, J. E., Cooley, J. C., Taylor, R. D., Mihaila, B., Saxena, A., Lookman, T., Smith, J. L., et al. (2010) · Physical Review B · doi:10.1103/physrevb.82.184112 · Cited by 46
Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals
Rivero, P., Moreira, I. D. P. R., Scuseria, G. E., et al. (2009) · Physical Review B · doi:10.1103/physrevb.79.245129 · Cited by 47
Representations of the occupation number matrix on the LDA/GGA+Umethod
Tablero, C. (2008) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/20/32/325205 · Cited by 47
Projector augmented-wave approach to density-functional perturbation theory
Audouze, C., Jollet, F., Torrent, M., & Gonze, X. (2006) · Physical Review B · doi:10.1103/physrevb.73.235101 · Cited by 46
First-principles investigation of electronic, structural, and vibrational properties of a-Si3N4
Giacomazzi, L., & Umari, P. (2009) · Physical Review B · doi:10.1103/physrevb.80.144201 · Cited by 47
fireball / amber : An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems
Mendieta‐Moreno, J. I., Walker, R. C., Lewis, J. P., Gómez‐Puertas, P., Mendieta, J., & Ortega, J. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct500033w · Cited by 47
Physical properties of MgO at deep planetary conditions
Musella, R., Mazevet, S., & Guyot, F. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.99.064110 · Cited by 47
Real-Time TDDFT Investigation of Optical Absorption in Gold Nanowires
Senanayake, R. D., Lingerfelt, D. B., Kuda-Singappulige, G. U., et al. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b00296 · Cited by 47
Chemical and Catalytic Properties of Size-Selected Free and Supported Clusters
Bernhardt, T. M., Heiz, U., & Landman, U. (2007) · Nanoscience and technology · doi:10.1007/978-3-540-32646-5_1 · Cited by 47
Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules
da Silva, L. G. G. V. D., Tiago, M. L., Ulloa, S. E., et al. (2009) · Physical Review B · doi:10.1103/physrevb.80.155443 · Cited by 47
Ab Initio Thermal Transport
Mingo, N., Stewart, D. A., Broido, D., Lindsay, L., & Li, W. (2013) · Topics in applied physics · doi:10.1007/978-1-4614-8651-0_5 · Cited by 46
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
Reuter, K. (2016) · Springer series in chemical physics · doi:10.1007/978-3-319-44439-0_7 · Cited by 46
Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides
Pike, N. A., Troeye, B. V., Dewandre, A., Petretto, G., Gonze, X., Rignanese, G., & Verstraete, M. J. (2017) · Physical review. B./Physical review. B · doi:10.1103/physrevb.95.201106 · Cited by 48

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
DOI: 10.1017/cbo9780511805769
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
Licence: www.cambridge.org/core/terms (unspecified, 2980 d)
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

Electronic Structure: Basic Theory and Practical Methods

Abstract

Overview

Integrity signals

Verification

Claims the paper makes

Claims other papers make about this one

Citations

Cited by

Related

Metadata

Record

About these checks