Application of wavefunction methods to metals

2021 ◽  
Author(s):  
Jianwei Sun
Keyword(s):  
Wavefunction Methods

Wavefunction methods for noncovalent interactions

2011 ◽  
Vol 2 (2) ◽  
pp. 304-326 ◽  
Author(s):  
Edward G. Hohenstein ◽  
C. David Sherrill
Keyword(s):  
Noncovalent Interactions ◽  
Wavefunction Methods

A computationally efficient double hybrid density functional based on the random phase approximation

2016 ◽  
Vol 18 (31) ◽  
pp. 20926-20937 ◽  
Author(s):  
Stefan Grimme ◽  
Marc Steinmetz
Keyword(s):  
Random Phase Approximation ◽  
Density Functional ◽  
Random Phase ◽  
Phase Approximation ◽  
Computationally Efficient ◽  
Hybrid Density Functional ◽  
Wavefunction Methods

A new double hybrid density functional (PWRB95) based on GGA orbitals and RPA is presented and its performance is investigated compared to standard DFT and wavefunction methods.

Modeling the electronic states and magnetic properties derived from the f1 configuration in lanthanocene and actinocene compounds

2017 ◽  
Vol 46 (14) ◽  
pp. 4834-4843 ◽  
Author(s):  
Eduardo Solis-Céspedes ◽  
Dayán Páez-Hernández
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Crystal Field ◽  
Axial Symmetry ◽  
Electronic States ◽  
Theoretical Methods ◽  
Wavefunction Methods

The electronic structure and magnetic properties of a series of Kramers ions with f1 configuration in axial symmetry have been analyzed with a combination of theoretical methods: ab initio relativistic wavefunction methods as well as a crystal-field (CF) model with parameters extracted from the ab initio calculations.

Correlated wavefunction methods in bioinorganic chemistry

2011 ◽  
Vol 16 (6) ◽  
pp. 821-829 ◽  
Author(s):  
Frank Neese ◽  
Dimitrios G. Liakos ◽  
Shengfa Ye
Keyword(s):  
Bioinorganic Chemistry ◽  
Wavefunction Methods
Sign in / Sign up

Export Citation Format

Share Document