Reading list
Last updated
Last updated
Below is a running list of resources that are helpful in learning about the field. Please add references/papers/books/texts that you found helpful in your research.
We attempted to provide several references for each topic; the book chapters will be more useful at first, but we also included the original papers, which are good to go over once you are familiar with the basic principles. The readings are (generally) in order of topic specificity. Within each topic, the references are also (generally) in order of least to most advanced, so start with the first few in each topic.
It is not necessary to go through every reference (in fact, it would be overwhelming to do so!); this is just a compiled list of resources we find are useful to get oriented in the literature and to revisit when you need a theory refresher. References with * are those that we recommend starting with in each sub-topic.
If you cannot find a copy of a text, ask around- there is likely a copy floating around somewhere in the group!
Many journals require some kind of subscription to access journal articles (!).
For off-campus access, you can use the
Or even easier, download the
Introduction to Linear Algebra, Gilbert Strang- Strang gives a charming intro to linear algebra with many practical examples.
Numerical Methods for Scientists and Engineers, R.W. Hamming- A useful reference for reminding yourself various mathematical techniques and their applications; as the name implies, more focused on numerical methods for implementation in codes
Mathematical Physics: Applied Mathematics for Scientists and Engineers, Bruce Kusse and Erik Westwig- Similar to above but with different emphasis on different topics; more mathematical in nature, larger emphasis on complex variables and analysis
Introduction to Quantum Mechanics. David J. Griffiths- This is the classic (ironic pun intended) text used in introductory quantum mechanics courses across undergraduate physics programs; it also has a good sense of humor and many example problems. No linear algebra knowledge needed.
Introduction to Quantum Theory and Atomic Structure (Oxford Chemistry Primers, 37) by P. A. Cox- A good refresher on quantum mechanics topics
Principles of Quantum Mechanics, R. Shankar- An upper undergrad/graduate-level textbook; considered a modern textbooks in quantum mechanics
Modern Quantum Mechanics, J.J. Sakurai- similar to above, but perhaps a bit more advanced (and dense in prose)
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Quantum Mechanics For Engineering: Materials Science and Applied Physics, Herbert Kroemer- Reframes quantum mechanics in the context of materials physics and semiconductor physics. Includes useful introduction to group theory, perturbation theory, scattering theory
*The Electron Structure and Chemistry of Solids (Oxford Science Publications), P.A. Cox- Well-thought out text and more intuitive illustrations for introducing concepts from solid-state physics from a chemistry perspective
*Introduction to Solid State Physics, C. Kittel- Useful to have for reference; basics in solid state
Solid State Physics, Ashcroft & Mermin- Useful reference book; graduate-level textbook; more mathematically intense compared to Kittel
Fundamental of Semiconductors: Physics & Materials Properties; Yu and Cardona- Graduate-level textbook; excellent prose and ability to summarize key theoretical concepts and pivotal papers for each topic
Feliciano Giustino: Materials Modeling using Density Functional Theory This text contains a nice summary of the theory behind DFT and many modern examples of its application, particularly in condensed matter (e.g., magnetism, superconductivity). It is also written by one of the faculty at UT!
Richard Martin: Electronic Structure This book is more advanced, extremely detailed and comprehensive; a great reference. It also has a thorough reference list, so it can be used to determine seminal papers about the different aspects of DFT.
Additional References:
These are a few additional references. If you do not understand some aspect and want to hear it explained in (possibly) a slightly different way, you can consult these:
*von Barth, U. Basic Density-Functional Theory; an Overview. Phys. Scr. T109, 9–39 (2004).
Additional Resources:
Many formal tutorials and courses have been done for DFT. Some examples are:
Christopher J. Cramer: Essentials of Computational Chemistry: Theories and Models A more quantum chemistry perspective, with a greater emphasis on molecules, molecular orbitals theory, general electronic structure theory
Daan Frenkel and Berend Smit: Understanding Molecular Simulation: from Algorithms to Applications Emphasis on molecular dynamics, modeling thermodynamic and kinetic quantities at the molecular scale. Includes examples and pseudo-code for implementing advanced algorithms.
Richard LeSar: Computational Materials Science: Fundamentals to Applications Contains examples of methods related to materials simulation, including random diffusion, kinetic Monte Carlo, Ising model, cellular automata, with emphasis on simplified models.
These are the original papers that established the DFT we know today. They are not intended to be introductory texts, but cool to read the writing of the founders of DFT.
Density functional theory
*Inhomogeneous electron gas, Hohenberg and W. Kohn, Phys. Rev. 136, B864–B871 (1964)
*W. Kohn and L. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev. 140, A1133–A1138 (1965).
Basis sets
Momentum-space formalism for the total energy of solids. Ihm, A. Zunger, and M. L. Cohen, J. Phys. C 12, 4409 (1979).
Pseudopotentials
Norm-conserving pseudopotentials: R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett. 43, 1494–1497 (1979).
Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism. David Vanderbilt, Phys. Rev. B 41 (Rapid Communications), 7892 (1990).
Ab initio molecular dynamics
Unified Approach for Molecular Dynamics and Density-Functional Theory. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471(1985).
The pseudopotential panacea. Cohen, Physics Today 32, 40 (1979).
Density functional theory. Schlüter and L. J. Sham, Phys. Today, February 1982, p. 36.
Pseudopotentials and Total Energy Calculations. L. Cohen, Physica Scripta T1, 5 (1982).
Iterative minimization techniques for ab-initio total-energy calculations: molecular dynamics and conjugate-gradients
This rather detailed review paper gives a good starting point to understand the basic concepts of DFT calculations.
Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics
This article is dedicated to the fhi98md code. It explains how a pseudopotential-planewave code generally works.
VASP:
References related to the code:
G. Kresse and J. Hafner, Phys. Rev. B 47 , 558 (1993); ibid. 49 , 14 251 (1994).
G. Kresse and J. Furthmueller, Comput. Mat. Sci. 6 , 15 (1996).
G. Kresse and J. Furthmueller, Phys. Rev. B 54 , 11 169 (1996).
Ultrasoft pseudopotentials should be referenced as
G. Kresse and J. Hafner, J. Phys.: Condens. Matt. 6, 8245 (1994).
If the PAW-version is used, an additional reference should be made to
G. Kresse and D. Joubert, Phys. Rev. 59 , 1758 (1999).
Learn how pseudopotentials can be generated.
: a great perspective article on what is DFT, where is DFT headed, why has DFT been so successful from some of the people who shaped it into what it is today.
*Kieron Burke, ABC’s of DFT: Available: -A good first read for the basics of the theory. From one of the early big names in DFT. Many more references from Burke at:
*Sholl and Steckel, Density Functional Theory: A Practical Introduction- Practical-Introduction - a good first read; includes a lot more practical information for actual calculations.
Fiolhais, Nogueira, and Marques: A Primer in Density Functional Theory Available: -A little more mathematically rigorous theory
*K. Capelle: A bird's-eye view of density-functional theory Available: -Another example of a high-level overview of the theory
*P. Blochl: Theory and Practice of Density-Functional Theory Available: -Another good general overview
R.O. Jones. "Density functional theory: Its origins, rise to prominence, and future." Rev. Mod. Phys. 87, 897 (2015)
Engel and R.M. Dreizler: Density Functional Theory: An Advanced Course Available: -This is a great reference if you would like more mathematical rigor
R.O. Jones and O. Gunnerson: The density functional formalism, its applications and prospects Available:
- some parts of the video lecture series are missing, but it offers some nice insight into how DFT is implemented in various electronic structure codes.
The pseudopotential-density-functional method applied to semiconducting crystals, P.J.H. Denteneer, Ph.D. thesis, Eindhoven University of Technology (1987). []
M.C.Payne, M.P.Teter, D.C.Allan, T.A.Arias, J.D.Joannopoulos Rev.Mod.Phys. 64, 1045-1097 (1992) []
Bockstedte, A. Kley, J. Neugebauer, M. Scheffler Comput. Phys. Commun. 107, 187-222 (1997) []
*Abinit tutorial: . Abinit makes great tutorials that break down the practical aspects of running calculations.
Quantum ESPRESSO: Advanced capabilities for materials modelling with Quantum ESPRESSO P. Giannozzi et al. Journal of Physics: Condensed Matter. 29, 465901 (2017) []
Quantum ESPRESSO (QE) has tutorials released with the and typically have a published paper to accompany each capability
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67-98 (1999). []
SG ONCV Norm-conserving pseudopotentials:
Pseudo Dojo:
Opium, a code to help generate pseudopotentials:
QE libary (and can also generate some pseudopotentials:
Freysoldt, C. et al. First-principles calculations for point defects in solids. Reviews of Modern Physics 86, 253–305 (2014).
Freysoldt, C. & Neugebauer, J. First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields. Physical Review B 97, 205425 (2018).
Sunghyun Kim et al. "Quick-start guide for first-principles modelling of point defects in crystalline materials" J. Phys. Energy 2 036001 (2020).