Related papers: Improving the Silicon Interactions of GFN-xTB
Recently, template-based (TB) and template-free (TF) molecule graph learning methods have shown promising results to retrosynthesis. TB methods are more accurate using pre-encoded reaction templates, and TF methods are more scalable by…
The generalized density matrix (GDM) method is used to calculate microscopically the parameters of the collective Hamiltonian. Higher order anharmonicities are obtained consistently with the lowest order results, the mean field…
A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared spectroscopy is addressed for the exemplary protic ionic liquid triethylammonium nitrate. Potential…
Spectral density functions are central to the simulation of complex many body systems. Their determination requires to make approximations not only to the dynamics but also to the underlying electronic structure theory. Here, blending…
While pseudospectral (PS) methods can feature very high accuracy, they tend to be severely limited in terms of geometric flexibility. Application of global radial basis functions overcomes this, however at the expense of problematic…
Revealing novel insights from the relationship between molecular measurements and pathology remains a very impactful application of machine learning in biomedicine. Data in this domain typically contain only a few observations but thousands…
We analyze and present applications of a recently proposed empirical tight-binding scheme for investigating the effects of alloy disorder on various electronic and optical properties of semiconductor alloys, such as the band gap variation,…
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect…
Molecular property prediction is a critical task in computational drug discovery. While recent advances in Graph Neural Networks (GNNs) and Transformers have shown to be effective and promising, they face the following limitations:…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
After a rapid introduction about the models of comptonization, we present some simulations that underlines the expected capabilities of Simbol-X to constrain the presence of this process in objects like AGNs or XRB.
A full-zone 30-band $k$$\cdot$$p$ model is developed as an efficient and reliable tool to compute electronic band structure in Ge$_{1-x}$Sn$_{x}$ alloy. The model was first used to reproduce the electronic band structures in Ge and…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
Oxynitrides are used in a variety of applications including photocatalysts, high-k dielectrics or wear-resistant coatings and often show intriguing multi-functionality. To accelerate the co-optimization of the relevant material properties…
Silicon Dangling Bonds have established themselves as a promising competitor in the field of beyond-CMOS technologies. Their integration density and potential for energy dissipation advantages of several orders of magnitude over…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
We present self-energy corrected tight-binging(TB) parameters in the basis of the directed hybridised atomic orbitals constructed from first principles, for nano-diamonds as well as bulk diamond and zinc blende structures made of elements…