Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory
We describe state of the art methods for the calculation of electronic excitations in solids and
molecules, based on many body perturbation theory, and we discuss some applications of …
molecules, based on many body perturbation theory, and we discuss some applications of …
Linear optical properties in the projector-augmented wave methodology
In this work we derive closed expressions for the head of the frequency-dependent
microscopic polarizability matrix in the projector-augmented wave (PAW) methodology …
microscopic polarizability matrix in the projector-augmented wave (PAW) methodology …
Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations
JA White, DM Bird - Physical Review B, 1994 - APS
The application of gradient-corrected exchange-correlation functionals in total-energy
calculations using a plane-wave basis set is discussed. The usual form of the exchange …
calculations using a plane-wave basis set is discussed. The usual form of the exchange …
First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm
X Gonze - Physical Review B, 1997 - APS
The changes in density, wave functions, and self-consistent potentials of solids, in response
to small atomic displacements or infinitesimal homogeneous electric fields, are considered …
to small atomic displacements or infinitesimal homogeneous electric fields, are considered …
Adiabatic density-functional perturbation theory
X Gonze - Physical Review A, 1995 - APS
The treatment of adiabatic perturbations within density-functional theory is examined, at
arbitrary order of the perturbation expansion. Due to the extremal property of the energy …
arbitrary order of the perturbation expansion. Due to the extremal property of the energy …
Quantum mechanics and semiclassics of hyperbolic n-disk scattering systems
A Wirzba - Physics Reports, 1999 - Elsevier
The scattering problems of a scalar point particle from an assembly of 1< n<∞ non-
overlap** and disconnected hard disks, fixed in the two-dimensional plane, belong to the …
overlap** and disconnected hard disks, fixed in the two-dimensional plane, belong to the …
Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory
We discuss the effects of a static long-range contribution− α/q 2 to the exchange-correlation
kernel f xc (q) of time-dependent density functional theory. We show that the optical …
kernel f xc (q) of time-dependent density functional theory. We show that the optical …
Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids
Pseudopotential calculations within density-functional theory for a few selected solids (Si,
GaAs, and Al) are used to assess the validity of two generalized-gradient approximations …
GaAs, and Al) are used to assess the validity of two generalized-gradient approximations …
All-electron local-density and generalized-gradient calculations of the structural properties of semiconductors
The lattice constant, bulk modulus, and single-particle eigenvalues of Si, Ge, and GaAs are
evaluated by using the local-density approximation (LDA) and the generalized-gradient …
evaluated by using the local-density approximation (LDA) and the generalized-gradient …
Density-polarization functional theory of the response of a periodic insulating solid to an electric field
The response of an infinite, periodic, insulating solid to an infinitesimally small electric field
is investigated in the framework of density functional theory. We find that the applied …
is investigated in the framework of density functional theory. We find that the applied …