Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry.
Jellium, also known as the uniform electron gas (UEG) or homogeneous electron gas (HEG), is a quantum mechanical model of interacting electrons in a solid where the positive charges are assumed to be uniformly distributed in space; the electron density is a uniform quantity as well in space. This model allows one to focus on the effects in solids that occur due to the quantum nature of electrons and their mutual repulsive interactions without explicit introduction of the atomic lattice and structure making up a real material. Jellium is often used in solid-state physics as a simple model of delocalized electrons in a metal, where it can qualitatively reproduce features of real metals such as screening, plasmons, Wigner crystallization and Friedel oscillations.
Magnetic semiconductors are semiconductor materials that exhibit both ferromagnetism and useful semiconductor properties. If implemented in devices, these materials could provide a new type of control of conduction. Whereas traditional electronics are based on control of charge carriers, practical magnetic semiconductors would also allow control of quantum spin state. This would theoretically provide near-total spin polarization, which is an important property for spintronics applications, e.g. spin transistors.
The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. The basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock exchange, many-body perturbation theory and dynamical electronic correlations within the random phase approximation (RPA) and MP2.
In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications include atomic physics and neutron scattering. The pseudopotential approximation was first introduced by Hans Hellmann in 1934.
SIESTA is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA uses strictly localized basis sets and the implementation of linear-scaling algorithms. Accuracy and speed can be set in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as the plane-wave and all-electron methods.
The classical-map hypernetted-chain method is a method used in many-body theoretical physics for interacting uniform electron liquids in two and three dimensions, and for non-ideal plasmas. The method extends the famous hypernetted-chain method (HNC) introduced by J. M. J van Leeuwen et al. to quantum fluids as well. The classical HNC, together with the Percus–Yevick approximation, are the two pillars which bear the brunt of most calculations in the theory of interacting classical fluids. Also, HNC and PY have become important in providing basic reference schemes in the theory of fluids, and hence they are of great importance to the physics of many-particle systems.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem.
Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics or the computational chemistry software package used to implement this method.
Marvin Lou Cohen is an American–Canadian theoretical physicist. He is a physics professor at the University of California, Berkeley. Cohen is a leading expert in the field of condensed matter physics. He is widely known for his seminal work on the electronic structure of solids.
A charge density wave (CDW) is an ordered quantum fluid of electrons in a linear chain compound or layered crystal. The electrons within a CDW form a standing wave pattern and sometimes collectively carry an electric current. The electrons in such a CDW, like those in a superconductor, can flow through a linear chain compound en masse, in a highly correlated fashion. Unlike a superconductor, however, the electric CDW current often flows in a jerky fashion, much like water dripping from a faucet due to its electrostatic properties. In a CDW, the combined effects of pinning and electrostatic interactions likely play critical roles in the CDW current's jerky behavior, as discussed in sections 4 & 5 below.
Atomistix ToolKit (ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy. QuantumWise was then acquired by Synopsys in 2017.
Positron annihilation spectroscopy (PAS) or sometimes specifically referred to as positron annihilation lifetime spectroscopy (PALS) is a non-destructive spectroscopy technique to study voids and defects in solids.
CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
Subir Sachdev is Herchel Smith Professor of Physics at Harvard University specializing in condensed matter. He was elected to the U.S. National Academy of Sciences in 2014, received the Lars Onsager Prize from the American Physical Society and the Dirac Medal from the ICTP in 2018, and was elected Foreign Member of the Royal Society ForMemRS in 2023. He was a co-editor of the Annual Review of Condensed Matter Physics 2017–2019, and is Editor-in-Chief of Reports on Progress in Physics 2022-.
Yambo is a computer software package for studying many-body theory aspects of solids and molecule systems. It calculates the excited state properties of physical systems from first principles, e.g., from quantum mechanics law without the use of empirical data. It is an open-source software released under the GNU General Public License (GPL). However the main development repository is private and only a subset of the features available in the private repository are cloned into the public repository and thus distributed.
Interatomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties. Examples of quantitative properties and qualitative phenomena that are explored with interatomic potentials include lattice parameters, surface energies, interfacial energies, adsorption, cohesion, thermal expansion, and elastic and plastic material behavior, as well as chemical reactions.
Electronic entropy is the entropy of a system attributable to electrons' probabilistic occupation of states. This entropy can take a number of forms. The first form can be termed a density of states based entropy. The Fermi–Dirac distribution implies that each eigenstate of a system, i, is occupied with a certain probability, pi. As the entropy is given by a sum over the probabilities of occupation of those states, there is an entropy associated with the occupation of the various electronic states. In most molecular systems, the energy spacing between the highest occupied molecular orbital and the lowest unoccupied molecular orbital is usually large, and thus the probabilities associated with the occupation of the excited states are small. Therefore, the electronic entropy in molecular systems can safely be neglected. Electronic entropy is thus most relevant for the thermodynamics of condensed phases, where the density of states at the Fermi level can be quite large, and the electronic entropy can thus contribute substantially to thermodynamic behavior. A second form of electronic entropy can be attributed to the configurational entropy associated with localized electrons and holes. This entropy is similar in form to the configurational entropy associated with the mixing of atoms on a lattice.
The linearized augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to periodic materials. It typically goes along with the treatment of both valence and core electrons on the same footing in the context of DFT and the treatment of the full potential and charge density without any shape approximation. This is often referred to as the all-electron full-potential linearized augmented-plane-wave method (FLAPW). It does not rely on the pseudopotential approximation and employs a systematically extendable basis set. These features make it one of the most precise implementations of DFT, applicable to all crystalline materials, regardless of their chemical composition. It can be used as a reference for evaluating other approaches.
The FLEUR code is an open-source scientific software package for the simulation of material properties of crystalline solids, thin films, and surfaces. It implements Kohn-Sham density functional theory (DFT) in terms of the all-electron full-potential linearized augmented-plane-wave method. With this, it is a realization of one of the most precise DFT methodologies. The code has the common features of a modern DFT simulation package. In the past, major applications have been in the field of magnetism, spintronics, quantum materials, e.g. in ultrathin films, complex magnetism like in spin spirals or magnetic Skyrmion lattices, and in spin-orbit related physics, e.g. in graphene and topological insulators.
