Optimal damping algorithm for unrestricted Hartree-Fock calculations
نویسندگان
چکیده
منابع مشابه
Unrestricted Hartree-Fock theory of Wigner crystals
Wigner first predicted that a system of electrons in a uniform potential would crystallize at low densities. Localizing electrons around lattice sites increases their kinetic energy, but at sufficiently low densities the reduction in interaction energy is always greater. The Wigner crystal remains a theoretical prediction in three dimensions ~3D!, but in 2D Wigner crystals have been created on ...
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 کاملThere are no unfilled shells in unrestricted Hartree-Fock theory.
We prove that in an exact, unrestricted Hartree-Fock calculation each energy level of the Hartree-Fock equation is either completely lled or completely empty. The only assumption needed is that the two-body interaction is| like the Coulomb interaction|repulsive; it could, however, be more complicated than a simple potential, e.g., it could have tensor forces and velocity-dependence. In particul...
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 کاملContact Pairing Interaction for the Hartree- Fock-bogoliubov Calculations
Properties of density-dependent contact pairing interactions in nuclei are discussed. It is shown that the pairing interaction that is intermediate between surface and volume pairing forces gives the pairing gaps that are compatible with the experimental odd-even mass staggering. Results of the deformed Hartree-Fock-Bogoliubov calculations for this \mixed" pairing interaction, and using the tra...
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: Chem-Bio Informatics Journal
سال: 2014
ISSN: 1347-0442,1347-6297
DOI: 10.1273/cbij.14.14