Skip to search formSkip to main content
You are currently offline. Some features of the site may not work correctly.

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
Wikipedia

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong… Expand
  • table I
  • figure 1
  • figure 2
Is this relevant?
2016
2016
A simple proof of Noether’s first theorem involves the promotion of a constant symmetry parameter ǫ to an arbitrary function of… Expand
Is this relevant?
2011
2011
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
  • figure 1
  • table I
  • figure 2
  • figure 3
  • figure 4
Is this relevant?
2010
2010
Interaction and correlation effects in quantum dots play a fundamental role in defining both their equilibrium and transport… Expand
  • figure 1
  • figure 2
  • table 1
Is this relevant?
2008
2008
We report the results for the ground state energies and wave functions obtained by projecting spatially unrestricted Hartree-Fock… Expand
  • table II
  • table I
  • table III
  • figure 1
  • figure 2
Is this relevant?
2007
2007
Ground state energies are obtained using the unrestricted Hartree–Fock (HF) method for up to four interacting electrons… Expand
  • table 1
  • table 2
  • table 3
  • figure 1
  • figure 2
Is this relevant?
2001
2001
Abstract We describe the implementation of analytical Hartree–Fock gradients for periodic systems in the code CRYSTAL… Expand
  • table I
Is this relevant?
1999
1999
Abstract:We study the quantum phase transition between a band (“ionic”) insulator and a Mott-Hubbard insulator, realized at a… Expand
Is this relevant?
Highly Cited
1997
Highly Cited
1997
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even… Expand
Is this relevant?
1993
1993
The general Hartree–Fock (GHF) method is a quantum mechanical method for electronic structure calculations that uses a single… Expand
  • figure 1
  • figure 2
  • figure 3
  • figure 4
Is this relevant?