Hartree–Fock methodIn computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state. The Hartree–Fock method often assumes that the exact N-body wave function of the system can be approximated by a single Slater determinant (in the case where the particles are fermions) or by a single permanent (in the case of bosons) of N spin-orbitals.
Multi-configurational self-consistent fieldMulti-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations). It uses a linear combination of configuration state functions (CSF), or configuration determinants, to approximate the exact electronic wavefunction of an atom or molecule.
Atomic physicsAtomic physics is the field of physics that studies atoms as an isolated system of electrons and an atomic nucleus. Atomic physics typically refers to the study of atomic structure and the interaction between atoms. It is primarily concerned with the way in which electrons are arranged around the nucleus and the processes by which these arrangements change. This comprises ions, neutral atoms and, unless otherwise stated, it can be assumed that the term atom includes ions.
Surface statesSurface states are electronic states found at the surface of materials. They are formed due to the sharp transition from solid material that ends with a surface and are found only at the atom layers closest to the surface. The termination of a material with a surface leads to a change of the electronic band structure from the bulk material to the vacuum. In the weakened potential at the surface, new electronic states can be formed, so called surface states.
Automated reasoningIn computer science, in particular in knowledge representation and reasoning and metalogic, the area of automated reasoning is dedicated to understanding different aspects of reasoning. The study of automated reasoning helps produce computer programs that allow computers to reason completely, or nearly completely, automatically. Although automated reasoning is considered a sub-field of artificial intelligence, it also has connections with theoretical computer science and philosophy.
Effective nuclear chargeIn atomic physics, the effective nuclear charge is the actual amount of positive (nuclear) charge experienced by an electron in a multi-electron atom. The term "effective" is used because the shielding effect of negatively charged electrons prevent higher energy electrons from experiencing the full nuclear charge of the nucleus due to the repelling effect of inner layer. The effective nuclear charge experienced by an electron is also called the core charge. It is possible to determine the strength of the nuclear charge by the oxidation number of the atom.
Atomic spectroscopyIn physics, atomic spectroscopy is the study of the electromagnetic radiation absorbed and emitted by atoms. Since unique elements have unique emission spectra, atomic spectroscopy is applied for determination of elemental compositions. It can be divided by atomization source or by the type of spectroscopy used. In the latter case, the main division is between optical and mass spectrometry. Mass spectrometry generally gives significantly better analytical performance, but is also significantly more complex.
Crystal structureIn crystallography, crystal structure is a description of the ordered arrangement of atoms, ions, or molecules in a crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter. The smallest group of particles in the material that constitutes this repeating pattern is the unit cell of the structure.
Automated theorem provingAutomated theorem proving (also known as ATP or automated deduction) is a subfield of automated reasoning and mathematical logic dealing with proving mathematical theorems by computer programs. Automated reasoning over mathematical proof was a major impetus for the development of computer science. While the roots of formalised logic go back to Aristotle, the end of the 19th and early 20th centuries saw the development of modern logic and formalised mathematics.
Network throughputNetwork throughput (or just throughput, when in context) refers to the rate of message delivery over a communication channel, such as Ethernet or packet radio, in a communication network. The data that these messages contain may be delivered over physical or logical links, or through network nodes. Throughput is usually measured in bits per second (bit/s or bps), and sometimes in data packets per second (p/s or pps) or data packets per time slot. The system throughput or aggregate throughput is the sum of the data rates that are delivered to all terminals in a network.
Relativistic quantum chemistryRelativistic quantum chemistry combines relativistic mechanics with quantum chemistry to calculate elemental properties and structure, especially for the heavier elements of the periodic table. A prominent example is an explanation for the color of gold: due to relativistic effects, it is not silvery like most other metals. The term relativistic effects was developed in light of the history of quantum mechanics. Initially, quantum mechanics was developed without considering the theory of relativity.
Measuring network throughputThroughput of a network can be measured using various tools available on different platforms. This page explains the theory behind what these tools set out to measure and the issues regarding these measurements. Reasons for measuring throughput in networks. People are often concerned about measuring the maximum data throughput in bits per second of a communications link or network access. A typical method of performing a measurement is to transfer a 'large' file from one system to another system and measure the time required to complete the transfer or copy of the file.
