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This is because exact solution of the full CI determinant is NP-complete [citation needed], so the existence of a polynomial time algorithm is unlikely. The Davidson correction is a simple correction which allows one to estimate the value of the full CI energy from a limited configuration interaction expansion result. [citation needed]
Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the
Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language. [ 1 ] [ 2 ] The package aims to provide a simple, light-weight and efficient platform for quantum chemistry code developing and calculation.
List comprehension is a syntactic construct available in some programming languages for creating a list based on existing lists. It follows the form of the mathematical set-builder notation (set comprehension) as distinct from the use of map and filter functions.
These include Hartree–Fock theory, where the wavefunction is a single determinant, and all those methods which use Hartree–Fock theory as a reference such as Møller–Plesset perturbation theory, and Coupled cluster and Configuration interaction theories.
Software configuration management (SCM), a.k.a. software change and configuration management (SCCM), [1] is the software engineering practice of tracking and controlling changes to a software system; part of the larger cross-disciplinary field of configuration management (CM). [2]
The Davidson correction is an energy correction often applied in calculations using the method of truncated configuration interaction, which is one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry. It was introduced by Ernest R. Davidson. [1]
In quantum chemistry, the multireference configuration interaction (MRCI) method consists of a configuration interaction expansion of the eigenstates of the electronic molecular Hamiltonian in a set of Slater determinants which correspond to excitations of the ground state electronic configuration but also of some excited states.