Frozen density embedding (FDE) theory is one of the major techniques aiming to bring modeling of extended chemical systems into the realm of high accuracy calculations. To improve its accuracy it is of interest to develop kinetic energy density functional approximations specifically for FDE applications. In the study reported here we focused on optimizing parameters of a generalized gradient approximation-like kinetic energy functional with the purpose of better describing electron excitation energies. We found that our optimized parametrizations, named excPBE and excPBE-3 (as these are derived from a Perdew-Burke-Ernzerhof-like parametrization), could not yield improvements over available functionals when applied on a test set of systems d...
*S Supporting Information ABSTRACT: We have analyzed the performance of several widely used density ...
We have analyzed the performance of several widely used density functional theory procedures, namely...
We present a thorough investigation of the errors in results obtained with the combination of frozen...
The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-den...
Kohn-Sham Density Functional Theory (KS-DFT) is the most popular electronic structure method applied...
Kohn-Sham Density Functional Theory (KS-DFT) is the most popular electronic structure method applied...
Kohn-Sham Density Functional Theory (KS-DFT) is the most popular electronic structure method applied...
We have tested the performance of a large set of kinetic energy density functionals of the local den...
We investigate the usefulness of a frozen-density embedding scheme within density-functional theory ...
Through the derivation of a bound to the gradient correction for the exchange energy, a new local de...
<p>Density functional theory is a formally exact theory to describe ground state properties due to t...
ABSTRACT m Gradient corrections to the local spin density (LSD) approximation for the exchange-corre...
The challenge of density functional theory is the useful approximation of the exchange - correlatio...
Multiscale methods allow to model the effect of a specific environment on a system of interest. Amo...
Advances in our understanding of density functionals have led to the Perdew-Wang 91 (PW91) generaliz...
*S Supporting Information ABSTRACT: We have analyzed the performance of several widely used density ...
We have analyzed the performance of several widely used density functional theory procedures, namely...
We present a thorough investigation of the errors in results obtained with the combination of frozen...
The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-den...
Kohn-Sham Density Functional Theory (KS-DFT) is the most popular electronic structure method applied...
Kohn-Sham Density Functional Theory (KS-DFT) is the most popular electronic structure method applied...
Kohn-Sham Density Functional Theory (KS-DFT) is the most popular electronic structure method applied...
We have tested the performance of a large set of kinetic energy density functionals of the local den...
We investigate the usefulness of a frozen-density embedding scheme within density-functional theory ...
Through the derivation of a bound to the gradient correction for the exchange energy, a new local de...
<p>Density functional theory is a formally exact theory to describe ground state properties due to t...
ABSTRACT m Gradient corrections to the local spin density (LSD) approximation for the exchange-corre...
The challenge of density functional theory is the useful approximation of the exchange - correlatio...
Multiscale methods allow to model the effect of a specific environment on a system of interest. Amo...
Advances in our understanding of density functionals have led to the Perdew-Wang 91 (PW91) generaliz...
*S Supporting Information ABSTRACT: We have analyzed the performance of several widely used density ...
We have analyzed the performance of several widely used density functional theory procedures, namely...
We present a thorough investigation of the errors in results obtained with the combination of frozen...