An improved approximation to constrained Hartree-Fock calculations
نویسندگان
چکیده
منابع مشابه
Hartree-Fock Approximation and Entanglement
The relation between the correlation energy and the entanglement is analytically constructed for the Moshinsky’s model of two coupled harmonic oscillators. It turns out that the two quantities are far to be proportional, even at very small couplings. A comparison is made also with the 2-point Ising model.
متن کاملParallel scalability of Hartree-Fock calculations.
Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock m...
متن کاملA simple approximation beyond Hartree - Fock
The form of a real AT-body fermion wave function when expanded in Slater determinants of natural orbitals is investigated using a computer. I t is found that in the case when the number of natural orbitals is N f 2 there is a considerable reduction in the number of Slater determinants required. This offers the possibility of calculating atomic wave functions which are significantly more accurat...
متن کاملMulticonfiguration Hartree-Fock calculations for singlet terms in neutral strontium.
Disclaimer/Complaints regulations If you believe that digital publication of certain material infringes any of your rights or (privacy) interests, please let the Library know, stating your reasons. In case of a legitimate complaint, the Library will make the material inaccessible and/or remove it from the website. Please Ask the Library: http://uba.uva.nl/en/contact, or a letter to: Library of ...
متن کاملFinite jellium models. I. Restricted Hartree-Fock calculations.
Restricted Hartree-Fock calculations have been performed on the Fermi configurations of n electrons confined within a cube. The self-consistent-field orbitals have been expanded in a basis of N particle-in-a-box wave functions. The difficult one- and two-electron integrals have been reduced to a small set of canonical integrals that are calculated accurately using quadrature. The total energy a...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physics Letters B
سال: 1977
ISSN: 0370-2693
DOI: 10.1016/0370-2693(77)90203-9