Condensed matter physics is the field of physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid phases which arise from electromagnetic forces between atoms. More generally, the subject deals with condensed phases of matter: systems of many constituents with strong interactions among them. More exotic condensed phases include the superconducting phase exhibited by certain materials at extremely low cryogenic temperature, the ferromagnetic and antiferromagnetic phases of spins on crystal lattices of atoms, and the Bose–Einstein condensate found in ultracold atomic systems. Condensed matter physicists seek to understand the behavior of these phases by experiments to measure various material properties, and by applying the physical laws of quantum mechanics, electromagnetism, statistical mechanics, and other physics theories to develop mathematical models.
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion, the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.
Robert Ghormley Parr was an American theoretical chemist who was a professor of chemistry at the University of North Carolina at Chapel Hill.
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.
Walter Kohn was an Austrian-American theoretical physicist and theoretical chemist. He was awarded, with John Pople, the Nobel Prize in Chemistry in 1998. 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. 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.
Gaussian is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations. The current version of the program is Gaussian 16. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of Carnegie Mellon University, and since 1987 has been developed and licensed by Gaussian, Inc.
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.
Hybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a portion of exact exchange from Hartree–Fock theory with the rest of the exchange–correlation energy from other sources. The exact exchange energy functional is expressed in terms of the Kohn–Sham orbitals rather than the density, so is termed an implicit density functional. One of the most commonly used versions is B3LYP, which stands for "Becke, 3-parameter, Lee–Yang–Parr".
The William O. Baker Award for Initiatives in Research, previously the NAS Award for Initiatives in Research, is awarded annually by the National Academy of Sciences "to recognize innovative young scientists and to encourage research likely to lead toward new capabilities for human benefit. The award is to be given to a citizen of the United States, preferably no older than 35 years of age. The field of presentation rotates among the physical sciences, engineering, and mathematics."
Axel Dieter Becke is a physical chemist and Professor of Chemistry at Dalhousie University, Canada. He is a leading researcher in the application of density functional theory (DFT) to molecules.
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.
Alex Zunger is a theoretical physicist, research professor, at the University of Colorado Boulder. He has authored more than 150 papers in Physical Review Letters and Physical Reviews B Rapid Communication, has an h-index over 150, number of citations over 113,000. He co-authored one of the top-five most cited papers ever to be published in the Physical Review family in its over 100 years' history.
Minnesota Functionals (Myz) are a group of highly parameterized approximate exchange-correlation energy functionals in density functional theory (DFT). They are developed by the group of Prof. Donald Truhlar at the University of Minnesota. These functionals are based on the meta-GGA approximation, i.e. they include terms that depend on the kinetic energy density, and are all based on complicated functional forms parametrized on high-quality benchmark databases. These functionals can be used for traditional quantum chemistry and solid-state physics calculations. The Myz functionals are widely used and tested in the quantum chemistry community.
Eric R. Bittner is a theoretical chemist, physicist, and distinguished professor of chemical physics at the University of Houston.
BigDFT is a free software package for physicists and chemists, distributed under the GNU General Public License, whose main program allows the total energy, charge density, and electronic structure of systems made of electrons and nuclei to be calculated within density functional theory (DFT), using pseudopotentials, and a wavelet basis.
Allan H. MacDonald is a theoretical condensed matter physicist and the Sid W. Richardson Foundation Regents Chair Professor of Physics at The University of Texas at Austin. He was born in Antigonish, Nova Scotia, Canada, and attended local schools completing a B.S. at St. Francis Xavier University in 1973. He completed his Ph.D.in physics at The University of Toronto in 1978, working with S.H. Vosko on relativistic generalizations of density functional theory, and on the application of density functional theory to magnetism in metals.
Lu Jeu Sham is an American physicist. He is best known for his work with Walter Kohn on the Kohn–Sham equations.
Bidyendu Mohan Deb is an Indian theoretical chemist, chemical physicist and a professor at the Indian Institute of Science Education and Research, Kolkata (IISER). he is known for his studies in theoretical chemistry and chemical physics. He is an elected fellow of the International Union of Pure and Applied Chemistry, The World Academy of Sciences, Indian National Science Academy and the Indian Academy of Sciences. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 1981, for his contributions to chemical sciences.
Noa Marom is an Israeli materials scientist and computational physicist at Carnegie Mellon University. She was awarded the International Union of Pure and Applied Physics Young Scientist Prize.
