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Quantum Computational Chemistry
Quantum computational chemistry is an emerging field that exploits quantum computing to simulate chemical systems. Despite quantum mechanics' foundational role in understanding chemical behaviors, traditional computational approaches face significant challenges, largely due to the complexity and computational intensity of quantum mechanical equations. This complexity arises from the exponential growth of a quantum system's wave function with each added particle, making exact simulations on classical computers inefficient. Efficient quantum algorithms for chemistry problems are expected to have run-times and resource requirements that scale polynomially with system size and desired accuracy. Experimental efforts have validated proof-of-principle chemistry calculations, though currently limited to small systems. Brief History of Quantum Computational Chemistry * 1929: Paul Dirac, Dirac noted the inherent complexity of quantum mechanical equations, underscoring the difficulties ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum State
In quantum physics, a quantum state is a mathematical entity that embodies the knowledge of a quantum system. Quantum mechanics specifies the construction, evolution, and measurement of a quantum state. The result is a prediction for the system represented by the state. Knowledge of the quantum state, and the rules for the system's evolution in time, exhausts all that can be known about a quantum system. Quantum states may be defined differently for different kinds of systems or problems. Two broad categories are * wave functions describing quantum systems using position or momentum variables and * the more abstract vector quantum states. Historical, educational, and application-focused problems typically feature wave functions; modern professional physics uses the abstract vector states. In both categories, quantum states divide into pure versus mixed states, or into coherent states and incoherent states. Categories with special properties include stationary states for tim ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Antisymmetric Exchange
In Physics, antisymmetric exchange, also known as the Dzyaloshinskii–Moriya interaction (DMI), is a contribution to the total magnetic exchange interaction between two neighboring magnetic spins, \mathbf_i and \mathbf_j . Quantitatively, it is a term in the Hamiltonian which can be written as : H^_=\mathbf_ \cdot ( \mathbf_i \times \mathbf_j ). In magnetically ordered systems, it favors a spin canting of otherwise parallel or antiparallel aligned magnetic moments and thus, is a source of weak ferromagnetic behavior in an antiferromagnet. The interaction is fundamental to the production of magnetic skyrmions and explains the magnetoelectric effects in a class of materials termed multiferroics. History The discovery of antisymmetric exchange originated in the early 20th century from the controversial observation of weak ferromagnetism in typically antiferromagnetic -FeO crystals. In 1958, Igor Dzyaloshinskii provided evidence that the interaction was due to the relativisti ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic Correlation
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. Atomic and molecular systems Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants. The single-determinant approximation does not take into account Coulomb correlation, leading to a total electronic energy different from the exact solution of the non-relativistic Schrödinger equation within the Born–Oppenheimer approximation. Therefore, the Hartree–Fock limit is always above this exact energy. The difference is called the ''correlation energy'', a term coined by Löwdin. The concept of the correlation energy was studied earlier by Wigner. A certain amount of electron ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Operator (physics)
An operator is a function over a space of physical states onto another space of states. The simplest example of the utility of operators is the study of symmetry (which makes the concept of a group useful in this context). Because of this, they are useful tools in classical mechanics. Operators are even more important in quantum mechanics, where they form an intrinsic part of the formulation of the theory. They play a central role in describing observables (measurable quantities like energy, momentum, etc.). Operators in classical mechanics In classical mechanics, the movement of a particle (or system of particles) is completely determined by the Lagrangian L(q, \dot, t) or equivalently the Hamiltonian H(q, p, t), a function of the generalized coordinates ''q'', generalized velocities \dot = \mathrm q / \mathrm t and its conjugate momenta: :p = \frac If either ''L'' or ''H'' is independent of a generalized coordinate ''q'', meaning the ''L'' and ''H'' do not change when ''q' ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Wave Function
In quantum physics, a wave function (or wavefunction) is a mathematical description of the quantum state of an isolated quantum system. The most common symbols for a wave function are the Greek letters and (lower-case and capital psi (letter), psi, respectively). Wave functions are complex number, complex-valued. For example, a wave function might assign a complex number to each point in a region of space. The Born rule provides the means to turn these complex probability amplitudes into actual probabilities. In one common form, it says that the squared modulus of a wave function that depends upon position is the probability density function, probability density of measurement in quantum mechanics, measuring a particle as being at a given place. The integral of a wavefunction's squared modulus over all the system's degrees of freedom must be equal to 1, a condition called ''normalization''. Since the wave function is complex-valued, only its relative phase and relative magnitud ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fermions
In particle physics, a fermion is a subatomic particle that follows Fermi–Dirac statistics. Fermions have a half-integer spin ( spin , spin , etc.) and obey the Pauli exclusion principle. These particles include all quarks and leptons and all composite particles made of an odd number of these, such as all baryons and many atoms and nuclei. Fermions differ from bosons, which obey Bose–Einstein statistics. Some fermions are elementary particles (such as electrons), and some are composite particles (such as protons). For example, according to the spin-statistics theorem in relativistic quantum field theory, particles with integer spin are bosons. In contrast, particles with half-integer spin are fermions. In addition to the spin characteristic, fermions have another specific property: they possess conserved baryon or lepton quantum numbers. Therefore, what is usually referred to as the spin-statistics relation is, in fact, a spin statistics-quantum number relation. As ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron
The electron (, or in nuclear reactions) is a subatomic particle with a negative one elementary charge, elementary electric charge. It is a fundamental particle that comprises the ordinary matter that makes up the universe, along with up quark, up and down quark, down quarks. Electrons are extremely lightweight particles that orbit the positively charged atomic nucleus, nucleus of atoms. Their negative charge is balanced by the positive charge of protons in the nucleus, giving atoms their overall electric charge#Charge neutrality, neutral charge. Ordinary matter is composed of atoms, each consisting of a positively charged nucleus surrounded by a number of orbiting electrons equal to the number of protons. The configuration and energy levels of these orbiting electrons determine the chemical properties of an atom. Electrons are bound to the nucleus to different degrees. The outermost or valence electron, valence electrons are the least tightly bound and are responsible for th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Orbital
In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms ''atomic orbital'' and ''molecular orbital'' were introduced by Robert S. Mulliken in 1932 to mean ''one-electron orbital wave functions''. At an elementary level, they are used to describe the ''region'' of space in which a function has a significant amplitude. In an isolated atom, the orbital electrons' location is determined by functions called atomic orbitals. When multiple atoms combine chemically into a molecule by forming a valence chemical bond, the electrons' locations are determined by the molecule as a whole, so the atomic orbitals combine to form molecular orbitals. The electrons from the constituent atoms occupy the molecular orbitals. Mathematically, molecular orbitals are an ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Schrödinger Equation
The Schrödinger equation is a partial differential equation that governs the wave function of a non-relativistic quantum-mechanical system. Its discovery was a significant landmark in the development of quantum mechanics. It is named after Erwin Schrödinger, an Austrian physicist, who postulated the equation in 1925 and published it in 1926, forming the basis for the work that resulted in his Nobel Prize in Physics in 1933. Conceptually, the Schrödinger equation is the quantum counterpart of Newton's second law in classical mechanics. Given a set of known initial conditions, Newton's second law makes a mathematical prediction as to what path a given physical system will take over time. The Schrödinger equation gives the evolution over time of the wave function, the quantum-mechanical characterization of an isolated physical system. The equation was postulated by Schrödinger based on a postulate of Louis de Broglie that all matter has an associated matter wave. The equati ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fermion
In particle physics, a fermion is a subatomic particle that follows Fermi–Dirac statistics. Fermions have a half-integer spin (spin 1/2, spin , Spin (physics)#Higher spins, spin , etc.) and obey the Pauli exclusion principle. These particles include all quarks and leptons and all composite particles made of an even and odd, odd number of these, such as all baryons and many atoms and atomic nucleus, nuclei. Fermions differ from bosons, which obey Bose–Einstein statistics. Some fermions are elementary particles (such as electrons), and some are composite particles (such as protons). For example, according to the spin-statistics theorem in Theory of relativity, relativistic quantum field theory, particles with integer Spin (physics), spin are bosons. In contrast, particles with half-integer spin are fermions. In addition to the spin characteristic, fermions have another specific property: they possess conserved baryon or lepton quantum numbers. Therefore, what is usually referr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
