We describe a finite-field approach to compute density response functions, which allows for efficient G0W0 and G0W0Γ0 calculations beyond the random phase approximation. The method is easily applicable to density functional calculations performed with hybrid functionals. We present results for the electronic properties of molecules and solids, and we discuss a general scheme to overcome slow convergence of quasiparticle energies obtained from G0W0Γ0 calculations, as a function of the basis set used to represent the dielectric matrix
We treat homogeneous electric fields within density functional calculations with periodic boundary c...
International audienceThe GW approximation is nowadays being used to obtain accurate quasiparticle e...
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials—LiF, K...
We describe a finite-field approach to compute density response functions, which allows for efficien...
: Recently, it was shown that the calculation of quasiparticle energies using the G0W0 approximation...
Homogeneous electric fields are treated within density functional calculations with periodic boundar...
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ ...
This is a preliminary study toward implementation of analytic density functional response approach f...
This dissertation investigates a new method for obtaining excited-state properties of finite, many-e...
We present recent advances in numerical implementations of hybrid functionals and the GW approximati...
International audienceThe GW approximation is well known for the calculation of high-quality ionizat...
Response calculations in density functional theory aim at computing the change in ground-state densi...
The calculation of the electronic structure of large systems by methods based on density functional ...
Density-functional theory (DFT) is currently the ab initio method most widely used to predict electr...
A general method is presented for the calculation of molecular properties to arbitrary order at theK...
We treat homogeneous electric fields within density functional calculations with periodic boundary c...
International audienceThe GW approximation is nowadays being used to obtain accurate quasiparticle e...
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials—LiF, K...
We describe a finite-field approach to compute density response functions, which allows for efficien...
: Recently, it was shown that the calculation of quasiparticle energies using the G0W0 approximation...
Homogeneous electric fields are treated within density functional calculations with periodic boundar...
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ ...
This is a preliminary study toward implementation of analytic density functional response approach f...
This dissertation investigates a new method for obtaining excited-state properties of finite, many-e...
We present recent advances in numerical implementations of hybrid functionals and the GW approximati...
International audienceThe GW approximation is well known for the calculation of high-quality ionizat...
Response calculations in density functional theory aim at computing the change in ground-state densi...
The calculation of the electronic structure of large systems by methods based on density functional ...
Density-functional theory (DFT) is currently the ab initio method most widely used to predict electr...
A general method is presented for the calculation of molecular properties to arbitrary order at theK...
We treat homogeneous electric fields within density functional calculations with periodic boundary c...
International audienceThe GW approximation is nowadays being used to obtain accurate quasiparticle e...
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials—LiF, K...