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.
Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation.
Atomic, molecular, and optical physics (AMO) is the study of matter-matter and light-matter interactions; at the scale of one or a few atoms and energy scales around several electron volts. The three areas are closely interrelated. AMO theory includes classical, semi-classical and quantum treatments. Typically, the theory and applications of emission, absorption, scattering of electromagnetic radiation (light) from excited atoms and molecules, analysis of spectroscopy, generation of lasers and masers, and the optical properties of matter in general, fall into these categories.
Computational physics is the study and implementation of numerical analysis to solve problems in physics for which a quantitative theory already exists. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics - an area of study which supplements both theory and experiment.
Chemical physics is a subdiscipline of chemistry and physics that investigates physicochemical phenomena using techniques from atomic and molecular physics and condensed matter physics; it is the branch of physics that studies chemical processes from the point of view of physics. While at the interface of physics and chemistry, chemical physics is distinct from physical chemistry in that it focuses more on the characteristic elements and theories of physics. Meanwhile, physical chemistry studies the physical nature of chemistry. Nonetheless, the distinction between the two fields is vague, and scientists often practice in both fields during the course of their research.
Electronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons.
The Max-Planck-Institut für Kernphysik is a research institute in Heidelberg, Germany.
The Physical Research Laboratory (PRL) is a National Research Institute for space and allied sciences, supported mainly by Department of Space, Government of India. This research laboratory has ongoing research programmes in astronomy and astrophysics, atmospheric sciences and aeronomy, planetary and geosciences, Earth sciences, Solar System studies and theoretical physics. It also manages the Udaipur Solar Observatory and Mount Abu InfraRed Observatory. The PRL is located in Ahmedabad.
An optical lattice is formed by the interference of counter-propagating laser beams, creating a spatially periodic polarization pattern. The resulting periodic potential may trap neutral atoms via the Stark shift. Atoms are cooled and congregate at the potential extrema. The resulting arrangement of trapped atoms resembles a crystal lattice and can be used for quantum simulation.
Professor Ian Philip Grant, DPhil; FRS; CMath; FIMA, FRAS, FInstP is a British mathematical physicist. He is Emeritus Professor of Mathematical Physics at the University of Oxford and was elected a fellow of the Royal Society in 1992. He is a pioneer in the field of computational physics and is internationally recognised as the principal author of GRASP, the General Relativistic Atomic Structure Program.
The Bose–Hubbard model gives a description of the physics of interacting spinless bosons on a lattice. It is closely related to the Hubbard model which originated in solid-state physics as an approximate description of superconducting systems and the motion of electrons between the atoms of a crystalline solid. The model was first introduced by Gersch and Knollman in 1963 in the context of granular superconductors. The model rose to prominence in the 1980s after it was found to capture the essence of the superfluid-insulator transition in a way that was much more mathematically tractable than fermionic metal-insulator models.
The term R-matrix has several meanings, depending on the field of study.
Paul Bruce Corkum is a Canadian physicist specializing in attosecond physics and laser science. He holds a joint University of Ottawa–NRC chair in Attosecond Photonics. He is one of the students of strong field atomic physics, i.e. atoms and plasmas in super-intense laser fields.
The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics is an academic journal recognized by the European Physical Society, presenting new and original research results.
Quantemol Ltd is based in University College London initiated by Professor Jonathan Tennyson FRS and Dr. Daniel Brown in 2004. The company initially developed a unique software tool, Quantemol-N, which provides full accessibility to the highly sophisticated UK molecular R-matrix codes, used to model electron polyatomic molecule interactions. Since then Quantemol has widened to further types of simulation, with plasmas and industrial plasma tools, in Quantemol-VT in 2013 and launched in 2016 a sustainable database Quantemol-DB, representing the chemical and radiative transport properties of a wide range of plasmas.
Sultana Nurun Nahar is a Bangladeshi-American physicist. She is a research scientist in the Department of Astronomy at Ohio State University.
The Collaborative Computational Projects (CCP) group was responsible for the development of CCPForge, which is a software development tool produced through collaborations by the CCP community. CCPs allow experts in computational research to come together and develop scientific software which can be applied to numerous research fields. It is used as a tool in many research and development areas, and hosts a variety of projects. Every CCP project is the result of years of valuable work by computational researchers.
The UK Molecular R-Matrix codes are a set of software routines used to calculate the effects of collision of electrons with atoms and molecules. The R-matrix method is used in computational quantum mechanics to study scattering of positrons and electrons by atomic and molecular targets. The fundamental idea was originally introduced by Eugene Wigner and Leonard Eisenbud in the 1940s. The method works by fixed nuclei approximation, where the molecule's nuclei are considered fixed when collision occurs and the electronic part of the problem is solved. This information is then plugged into calculations which take into account nuclear motion. The UK Molecular R-Matrix codes were developed by the Collaborative Computational Project Q (CCPQ).
The I. I. Rabi Prize in Atomic, Molecular, and Optical Physics is given by the American Physical Society to recognize outstanding work by mid-career researchers in the field of atomic, molecular, and optical physics. The award was endowed in 1989 in honor of the physicist I. I. Rabi and has been awarded biannually since 1991.
Silke Ospelkaus-Schwarzer is a German experimental physicist who studies ultra-cold molecular materials at the University of Hanover Institute of Quantum Optics. She was awarded a European Research Council Consolidator Award in 2022.
