synopsys.com
synopsys.com
QuantumATK is fully supported and delivered in an easy-to-use interface, tailored from state-of-the-art methods, and developed by experts to the specifications of our customers. Atomic-scale modeling tools in QuantumATK range from Density Functional Theory (DFT) simulations with either LCAO and plane-wave basis sets to semi-empirical models and classical force fields: conventional and machine-learned. All simulation engines share a common infrastructure for analysis, molecular dynamics and parallel performance techniques.
What is Density Functional Theory (DFT)?
Density functional theory (DFT) is a quantum-mechanical atomistic simulation method to compute a wide variety of properties of almost any kind of atomic system: molecules, crystals, surfaces, and even electronic devices when combined with non-equilibrium Green's functions (NEGF).
DFT belongs to the family of first principles (ab initio) methods, so named because they can predict material properties for unknown systems without any experimental input. Among these, DFT has earned popularity due to the relatively low computational effort required.
The DFT approach is widely applied in organic and inorganic chemistry, materials sciences like metallurgy or ceramics, and for electronic materials, to just name a few areas.
A very brief historical background
The ground-breaking developments of quantum mechanics in the early 20th century finally provided the answer to many outstanding questions about the nature and properties of the atom. Applying these principles to more complicated systems such as molecules and solid-state materials proved more difficult, however; even in classical physics there is no general solution to a three-body problem (such as the combined orbital motion of the sun, the moon, and the Earth), and to describe just a water molecule we have to deal with ten electrons and three atomic nuclei.
The success and applicability of DFT lies in some very clever realizations in the mid-1960s by Walter Kohn, Pierre Hohenberg, and Lu Jeu Sham. By not focusing on the individual electrons but instead using the electron density as the fundamental variable to solve for, and furthermore reformulating the many-body problem as an equivalent single-particle problem, density functional theory was born.
Over the following decades the method was turned into a practical tool by many contributors, and through the use of powerful numerical computers, DFT became an indispensable tool for materials science, chemistry, and many other fields. Relatively straightforward additions of the spin degree of freedom have enabled the description of magnetic systems, and on top of that, relativistic effects and even superconductivity can be treated.
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Not for High Energy Physics, but for Industrial Physics this is getting at the Holy Grail, how to treat the electron to electron interactions.
Walter Kohn, Pierre Hohenberg, and Lu Jeu Sham
chemistry.stackexchange.com
en.wikipedia.org
Walter Kohn (German pronunciation: [ˈvaltɐ ˈkoːn]; March 9, 1923 – April 19, 2016)[3] was an Austrian-American theoretical physicist and theoretical chemist. He was awarded, with John Pople, the Nobel Prize in Chemistry in 1998.[4] The award recognized their contributions to the understandings of the electronic properties of materials. In particular, Kohn played the leading role in the development of density functional theory, which made it possible to calculate quantum mechanical electronic structure by equations involving the electronic density (rather than the many-body wavefunction). This computational simplification led to more accurate calculations on complex systems as well as many new insights, and it has become an essential tool for materials science, condensed-phase physics, and the chemical physics of atoms and molecules.[5]
He then accepted the Founding Director's position at the new Institute for Theoretical Physics in Santa Barbara. He took his position as a professor in the Physics Department at the University of California at Santa Barbara in 1984; where he worked until the end of his life.
web.archive.org
Quantum Chemistry
sciencedirect.com.
en.wikipedia.org
This is an ancient book:
Quantum chemistry / by Henry Eyring, John Walter, George E. Kimball. (1948)
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Quantum chemistry / [by] Ira N. Levine (1974) a little big newer
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only 108 pages
Quantum chemistry : a concise introduction for students of physics, chemistry, biochemistry, and materials science / Ajit J Thakkar (2014)
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Quantum chemistry : a unified approach / David B. Cook (2012 313p)
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SJG
Sammy Hagar, Your Love Is Driving Me Crazy
youtube.com
