Due to the unfavorable scaling of quantum chemical methods one usually has to compromise between accuracy and computational effort with growing system size. Finding approximations that overcome this constraint sparked the interest of researchers which eventually led to the development of so-called multiscale methods. This thesis pertains to a multiscale method called Frozen-Density Embedding theory (FDET), in which the system is described by means of two independent quantum mechanical descriptors, the wavefunction of the embedded species and the charge density of the environment. This work examined the effect of the non-linearity of FDET equations. The second topic of this thesis was the development and implementation of FDET-based methods ...
The combination of Frozen Density Embedding Theory (FDET) and the Algebraic Diagrammatic Constructio...
International audienceFrozen Density Embedding (FDE)[1,2] represents a versatile embedding scheme wh...
Besides molecular electron densities obtained within the Born–Oppenheimer approximation (ρB(r)) to r...
Multiscale methods allow to model the effect of a specific environment on a system of interest. Amo...
Modeling properties of chemical species and chemical reactions requires usually the quantum-mechanic...
We present a thorough investigation of the errors in results obtained with the combination of frozen...
This dissertation concerns numerical simulations of electronic properties (ESR and UV/Vis absorption...
Frozen-density embedding theory (FDET) provides the formal framework for multilevel numerical simula...
We present a novel multilayer polarizable embedding approach in which the system is divided into thr...
Frozen density embedding (FDE) represents an embedding scheme in which environmental effects are inc...
Frozen density embedding (FDE) has become a popular subsystem density functional theory (DFT) method...
We present a new QM-/QM/MM-based Model for calculating molecular properties and excited states,of so...
Recently, a general framework suitable for general frozen-density embedding (FDE) methods was publis...
We present a thorough investigation of the errors in results obtained with the combination of frozen...
The performance of multilevel quantum chemical approaches, which utilize an atom-based system partit...
The combination of Frozen Density Embedding Theory (FDET) and the Algebraic Diagrammatic Constructio...
International audienceFrozen Density Embedding (FDE)[1,2] represents a versatile embedding scheme wh...
Besides molecular electron densities obtained within the Born–Oppenheimer approximation (ρB(r)) to r...
Multiscale methods allow to model the effect of a specific environment on a system of interest. Amo...
Modeling properties of chemical species and chemical reactions requires usually the quantum-mechanic...
We present a thorough investigation of the errors in results obtained with the combination of frozen...
This dissertation concerns numerical simulations of electronic properties (ESR and UV/Vis absorption...
Frozen-density embedding theory (FDET) provides the formal framework for multilevel numerical simula...
We present a novel multilayer polarizable embedding approach in which the system is divided into thr...
Frozen density embedding (FDE) represents an embedding scheme in which environmental effects are inc...
Frozen density embedding (FDE) has become a popular subsystem density functional theory (DFT) method...
We present a new QM-/QM/MM-based Model for calculating molecular properties and excited states,of so...
Recently, a general framework suitable for general frozen-density embedding (FDE) methods was publis...
We present a thorough investigation of the errors in results obtained with the combination of frozen...
The performance of multilevel quantum chemical approaches, which utilize an atom-based system partit...
The combination of Frozen Density Embedding Theory (FDET) and the Algebraic Diagrammatic Constructio...
International audienceFrozen Density Embedding (FDE)[1,2] represents a versatile embedding scheme wh...
Besides molecular electron densities obtained within the Born–Oppenheimer approximation (ρB(r)) to r...