A Density-Based Basis-Set Correction for Wave Function Theory
نویسندگان
چکیده
منابع مشابه
Optimized local basis set for Kohn-Sham density functional theory
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn–Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving a minimization problem in an admissible set determined by a large number of primitive basis functions. Using the optimized local basis set, the electron ener...
متن کاملKohn-Sham density-functional theory within a finite basis set
The Kohn-Sham self-consistent equations, urnig a finite orbital basis expansion, are formulated for exchangecodation functionals which depend on local densities and their gradients. It is shown that these can be solved iteratively without evaluation of density Hessians. A general expression is given for the energy gradient (with respect to nuclear motion) after self-consistency has been achieved.
متن کاملDensity Functional Theory with a Linearized Augmented Plane Wave Basis
The forumulation of quantum mechanics in the early half of the twentith century gave the foundation for understanding the interactions between electrons and nuceli. However when an interacting system composed of many particles is considered the use of quantum mechanics is cumbersome. Very quickly the calculations are intractable by hand and even with the invention of computers these systems can...
متن کاملEmbedding wave function theory in density functional theory.
We present a framework for embedding a highly accurate coupled-cluster calculation within a larger density functional calculation. We use a perturbative buffer to help insulate the coupled-cluster region from the rest of the system. Regions are defined, not in real space, but in Hilbert space, though connection between the two can be made by spatial localization of single-particle orbitals. Rel...
متن کاملGeometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.
We extend the previously developed geometrical correction for the inter- and intramolecular basis set superposition error (gCP) to periodic density functional theory (DFT) calculations. We report gCP results compared to those from the standard Boys-Bernardi counterpoise correction scheme and large basis set calculations. The applicability of the method to molecular crystals as the main target i...
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: The Journal of Physical Chemistry Letters
سال: 2019
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.9b01176