Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
In this work we apply in a systematic way our multi-determinantal model to calculate the fine structure of the whole atomic multiplet manifold. The key feature of this approach is the explicit treatment of near-degeneracy correlation using ad hoc configura ...
We report calculations of the electronic ground state potential energy surface (PES) of hydrogen peroxide covering, in an almost global fashion, all six internal degrees of freedom by two different ab initio techniques. Density functional theory (DFT) calc ...
We have applied D. Functional Theory (DFT) at the generalized gradient approxn. (GGA) level to investigate the C-S bond cleavage in hexathioether complexes of the form [M(9S3)2]n+ (with 9S3 = 1,4,7-trithiacyclononane and M = Re, Tc; n = 1, 2; as well as M ...
Several methods to address aromaticity in terms of nucleus-independent chem. shifts (NICS) are compared. These include NICS at the ring center NICS(0), NICS 1 .ANG. above the ring plane NICS(1), arom. ring current shielding (ARCS), and dissected NICS, i.e. ...
The density functional theory (DFT) is a recognised method for the calculation of electronic properties of materials. As such it can also be used for the calculation of energy loss near edge structures. Some care has to be taken since the DFT is intended f ...
In plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals out ...
Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine d. functionals, compared by computing the bond sepn. energies of 72 illustrative hydrocarbons wit ...
We propose a new scheme to systematically design optimized connection atoms for arbitrary quantum mechanics/mol. mechanics (QM/MM) boundaries: the pseudopotential of the boundary atom is optimized such that it minimizes the errors in the electronic structu ...
In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...
