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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
GAMESS (US) can perform several general computational chemistry calculations, including Hartree–Fock method, density functional theory (DFT), generalized valence bond (GVB), and multi-configurational self-consistent field (MCSCF).
A quantum number beginning in n = 3,ℓ = 0, describes an electron in the s orbital of the third electron shell of an atom. In chemistry, this quantum number is very important, since it specifies the shape of an atomic orbital and strongly influences chemical bonds and bond angles. The azimuthal quantum number can also denote the number of ...
Quantum key distribution (QKD) protocols, such as BB84, enable the secure exchange of cryptographic keys between parties, ensuring the confidentiality and integrity of communication. Moreover, quantum random number generators (QRNGs) can produce high-quality random numbers, which are essential for secure encryption.
Gaussian / ˈ ɡ aʊ s i ə n / is a general purpose computational chemistry software package initially released in 1970 by John Pople [1] [2] and his research group at Carnegie Mellon University as Gaussian 70. [3]
The four quantum numbers n, ℓ, m, and s specify the complete and unique quantum state of a single electron in an atom, called its wave function or orbital. Two electrons belonging to the same atom cannot have the same values for all four quantum numbers, due to the Pauli exclusion principle .
IBM Quantum Platform (previously known as IBM Quantum Experience) is an online platform allowing public and premium access to cloud-based quantum computing services provided by IBM. This includes access to a set of IBM's prototype quantum processors, a set of tutorials on quantum computation, and access to an interactive textbook.
Quantum state tomography is a process by which, given a set of data representing the results of quantum measurements, a quantum state consistent with those measurement results is computed. [50] It is named by analogy with tomography , the reconstruction of three-dimensional images from slices taken through them, as in a CT scan .