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Unrestricted Hartree–Fock

Known as: Pople-Nesbet equations, Unrestricted Hartree-Fock 
Unrestricted Hartree–Fock (UHF) theory is the most common molecular orbital method for open shell molecules where the number of electrons of each… Expand
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Related topics

Related topics

13 relations
Ab initio quantum chemistry methodsFragment molecular orbitalGAMESS (US)Gaussian (software)
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Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
Spin-projected generalized Hartree-Fock method as a polynomial of particle-hole excitations
The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong… Expand
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2016
2016
Noether theorems and higher derivatives
A simple proof of Noether’s first theorem involves the promotion of a constant symmetry parameter ǫ to an arbitrary function of… Expand
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2011
2011
Unrestricted Hartree--Fock Analysis of Sr3-xCaxRu2O7
We investigated the electronic and magnetic structure of Sr 3- x Ca x Ru 2 O 7 (0 ≤ x ≤3) on the basis of the double-layered… Expand
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2010
2010
General Hartree-Fock method and symmetry breaking in quantum dots
Interaction and correlation effects in quantum dots play a fundamental role in defining both their equilibrium and transport… Expand
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2008
2008
Spin-projected unrestricted Hartree-Fock ground states for harmonic quantum dots
We report the results for the ground state energies and wave functions obtained by projecting spatially unrestricted Hartree-Fock… Expand
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2007
2007
Spin and rotational symmetries in unrestricted Hartree–Fock states of quantum dots
Ground state energies are obtained using the unrestricted Hartree–Fock (HF) method for up to four interacting electrons… Expand
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2001
2001
Implementation of analytical Hartree-Fock gradients for periodic systems
Abstract We describe the implementation of analytical Hartree–Fock gradients for periodic systems in the code CRYSTAL… Expand
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1999
1999
Born effective charge reversal and metallic threshold state at a band insulator-Mott insulator transition
Abstract:We study the quantum phase transition between a band (“ionic”) insulator and a Mott-Hubbard insulator, realized at a… Expand
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Highly Cited
1997
Highly Cited
1997
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even… Expand
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1993
1993
The advantages of the general Hartree-Fock method for future computer simulation of materials
The general Hartree–Fock (GHF) method is a quantum mechanical method for electronic structure calculations that uses a single… Expand
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