Wave function in the context of Slater determinants

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.

Chemists rely heavily on spectroscopy through which information regarding the quantization of energy on a molecular scale can be obtained. Common methods are infra-red (IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and scanning probe microscopy. Quantum chemistry may be applied to the prediction and verification of spectroscopic data as well as other experimental data.

Quantum mechanics is the fundamental physical theory that describes the behavior of matter and of light; its unusual characteristics typically occur at and below the scale of atoms. It is the foundation of all quantum physics, which includes quantum chemistry, quantum biology, quantum field theory, quantum technology, and quantum information science.

Quantum mechanics can describe many systems that classical physics cannot. Classical physics can describe many aspects of nature at an ordinary (macroscopic and (optical) microscopic) scale, but is not sufficient for describing them at very small submicroscopic (atomic and subatomic) scales. Classical mechanics can be derived from quantum mechanics as an approximation that is valid at ordinary scales.

The spin–statistics theorem proves that the observed relationship between the intrinsic spin of a particle (angular momentum not due to the orbital motion) and the quantum particle statistics of collections of such particles is a consequence of the mathematics of quantum mechanics.

According to the theorem, the many-body wave function for elementary particles with integer spin (bosons) is symmetric under the exchange of any two particles, whereas for particles with half-integer spin (fermions), the wave function is antisymmetric under such an exchange. A consequence of the theorem is that non-interacting particles with integer spin obey Bose–Einstein statistics, while those with half-integer spin obey Fermi–Dirac statistics.

Erwin Rudolf Josef Alexander Schrödinger (/ˈʃroʊdɪŋər/ SHROH-ding-er, German: [ˈʃʁøːdɪŋɐ] ; 12 August 1887 – 4 January 1961), sometimes written as Schroedinger or Schrodinger, was an Austrian–Irish theoretical physicist who developed fundamental results in quantum theory. In particular, he is recognized for devising the Schrödinger equation, an equation that provides a way to calculate the wave function of a system and how it changes dynamically in time. He coined the term "quantum entanglement" in 1935.

In addition, Schrödinger wrote many works on various aspects of physics: statistical mechanics and thermodynamics, physics of dielectrics, color theory, electrodynamics, general relativity, and cosmology, and he made several attempts to construct a unified field theory. In his book, What Is Life?, Schrödinger addressed the problems of genetics, looking at the phenomenon of life from the point of view of physics. He also paid great attention to the philosophical aspects of science, ancient, and oriental philosophical concepts, ethics, and religion. He also wrote on philosophy and theoretical biology. In popular culture, he is best known for his "Schrödinger's cat" thought experiment.

Fourier optics is the study of classical optics using Fourier transforms (FTs), in which the waveform being considered is regarded as made up of a combination, or superposition, of plane waves. It has some parallels to the Huygens–Fresnel principle, in which the wavefront is regarded as being made up of a combination of spherical wavefronts (also called phasefronts) whose sum is the wavefront being studied. A key difference is that Fourier optics considers the plane waves to be natural modes of the propagation medium, as opposed to Huygens–Fresnel, where the spherical waves originate in the physical medium.

A curved phasefront may be synthesized from an infinite number of these "natural modes" i.e., from plane wave phasefronts oriented in different directions in space. When an expanding spherical wave is far from its sources, it is locally tangent to a planar phase front (a single plane wave out of the infinite spectrum), which is transverse to the radial direction of propagation. In this case, a Fraunhofer diffraction pattern is created, which emanates from a single spherical wave phase center. In the near field, no single well-defined spherical wave phase center exists, so the wavefront isn't locally tangent to a spherical ball. In this case, a Fresnel diffraction pattern would be created, which emanates from an extended source, consisting of a distribution of (physically identifiable) spherical wave sources in space. In the near field, a full spectrum of plane waves is necessary to represent the Fresnel near-field wave, even locally. A "wide" wave moving forward (like an expanding ocean wave coming toward the shore) can be regarded as an infinite number of "plane wave modes", all of which could (when they collide with something such as a rock in the way) scatter independently of one other. These mathematical simplifications and calculations are the realm of Fourier analysis and synthesis – together, they can describe what happens when light passes through various slits, lenses or mirrors that are curved one way or the other, or is fully or partially reflected.

In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands).

Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules. Band theory has been successfully used to explain many physical properties of solids, such as electrical resistivity and optical absorption, and forms the foundation of the understanding of all solid-state devices (transistors, solar cells, etc.).

The black hole information paradox is an unsolved problem in physics and a paradox that appears when the predictions of quantum mechanics and general relativity are combined. The theory of general relativity predicts the existence of black holes that are regions of spacetime from which nothing—not even light—can escape. In the 1970s, Stephen Hawking applied the semiclassical approach of quantum field theory in curved spacetime to such systems and found that an isolated black hole would emit a form of radiation (now called Hawking radiation in his honor). He also argued that the detailed form of the radiation would be independent of the initial state of the black hole, and depend only on its mass, electric charge and angular momentum.

The information paradox appears when one considers a process in which a black hole is formed through a physical process and then evaporates away entirely through Hawking radiation. Hawking's calculation suggests that the final state of radiation would retain information only about the total mass, electric charge and angular momentum of the initial state. Since many different states can have the same mass, charge and angular momentum, this suggests that many initial physical states could evolve into the same final state. Therefore, information about the details of the initial state would be permanently lost; however, this violates a core precept of both classical and quantum physics: that, in principle only, the state of a system at one point in time should determine its state at any other time. Specifically, in quantum mechanics the state of the system is encoded by its wave function. The evolution of the wave function is determined by a unitary operator, and unitarity implies that the wave function at any instant of time can be used to determine the wave function either in the past or the future. In 1993, Don Page argued that if a black hole starts in a pure quantum state and evaporates completely by a unitary process, the von Neumann entropy of the Hawking radiation initially increases and then decreases back to zero when the black hole has disappeared. This is called the Page curve.

Max Born (German: [ˈmaks ˈbɔʁn] ; 11 December 1882 – 5 January 1970) was a German–British theoretical physicist who was instrumental in the development of quantum mechanics. He also made contributions to solid-state physics and optics, and supervised the work of a number of notable physicists in the 1920s and 1930s. He shared the 1954 Nobel Prize in Physics with Walther Bothe "for his fundamental research in quantum mechanics, especially in the statistical interpretation of the wave function."

Born entered the University of Göttingen in 1904, where he met the three renowned mathematicians Felix Klein, David Hilbert, and Hermann Minkowski. He wrote his Ph.D. thesis on the subject of the stability of elastic wires and tapes, winning the university's Philosophy Faculty Prize. In 1905, he began researching special relativity with Minkowski, and subsequently wrote his habilitation thesis on the Thomson model of the atom. A chance meeting with Fritz Haber in Berlin in 1918 led to discussion of how an ionic compound is formed when a metal reacts with a halogen, which is now known as the Born–Haber cycle.

In physics, quantum tunnelling, barrier penetration, or simply tunnelling is a quantum mechanical phenomenon in which an object such as an electron or atom passes through a potential energy barrier that, according to classical mechanics, should not be passable due to the object not having sufficient energy to pass or surmount the barrier.

Tunnelling is a consequence of the wave nature of matter and quantum indeterminacy. The quantum wave function describes the states of a particle or other physical system and wave equations such as the Schrödinger equation describe their evolution. In a system with a short, narrow potential barrier, a small part of wavefunction can appear outside of the barrier representing a probability for tunnelling through the barrier.

In quantum mechanics, Schrödinger's cat is a thought experiment concerning quantum superposition. In the thought experiment, a hypothetical cat in a closed box may be considered to be simultaneously both alive and dead while it is unobserved, as a result of its fate being linked to a random subatomic event that may or may not occur. This experiment, viewed this way, is described as a paradox. This thought experiment was devised by physicist Erwin Schrödinger in 1935 in a discussion with Albert Einstein to illustrate what Schrödinger saw as the problems of Niels Bohr and Werner Heisenberg's philosophical views on quantum mechanics.

In Schrödinger's original formulation, a cat, a flask of poison, and a radioactive source are placed in a sealed box. If an internal radiation monitor such as a Geiger counter detects radioactivity (a single atom decaying), the flask is shattered, releasing the poison, which kills the cat. If no decaying atom triggers the monitor, the cat remains alive. Mathematically, the wave function that describes the contents of the box is a combination, or quantum superposition, of these two possibilities. Yet, when one looks in the box, one sees the cat either alive or dead, not both alive and dead. This poses the question of when exactly quantum superposition ends and reality resolves into one possibility or the other.

In physics, a wave packet (also known as a wave train or wave group) is a short burst of localized wave action that travels as a unit, outlined by an envelope. A wave packet can be analyzed into, or can be synthesized from, a potentially-infinite set of component sinusoidal waves of different wavenumbers, with phases and amplitudes such that they interfere constructively only over a small region of space, and destructively elsewhere. Any signal of a limited width in time or space requires many frequency components around a center frequency within a bandwidth inversely proportional to that width; even a gaussian function is considered a wave packet because its Fourier transform is a "packet" of waves of frequencies clustered around a central frequency. Each component wave function, and hence the wave packet, are solutions of a wave equation. Depending on the wave equation, the wave packet's profile may remain constant (no dispersion) or it may change (dispersion) while propagating.