-
Density functional Bogoliubov-de Gennes theory for superconductors implemente...
We present SIESTA-BdG, an implementation of the simultaneous solution of the Bogoliubov-de Gennes (BdG) and Density Functional Theory (DFT) problem in SIESTA, a first-principles... -
Self-interaction and transport of solvated electrons in molten salts
The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is added to a solution while upholding its electronic insulation—manifests... -
Robustness of local predictions in atomistic machine learning models
Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is... -
Interspecies exciton interactions lead to enhanced nonlinearity of dipolar ex...
Nonlinear interactions between excitons strongly coupled to light are key for accessing quantum many-body phenomena in polariton systems. Atomically-thin two-dimensional... -
Excited-state properties for extended systems: efficient hybrid density funct...
Time-dependent density functional theory has become state-of-the-art for describing photophysical and photochemical processes in extended materials due to its affordable cost.... -
Donor-acceptor-donor “hot exciton” triads for high reverse intersystem crossi...
Hot exciton materials have the potential to improve the quantum efficiency of organic light-emitting diodes (OLEDs) by promoting high Reversed InterSystem Crossing (hRISC)... -
Predicting hot-electron free energies from ground-state data
Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation... -
Prediction of phonon-mediated superconductivity with high critical temperatur...
Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of... -
First-principles predictions of Hall and drift mobilities in semiconductors
Carrier mobility is one of the defining properties of semiconductors. Significant progress on parameter-free calculations of carrier mobilities in real materials has been made... -
Light-matter interactions in van der Waals photodiodes from first principles
Strong light-matter interactions in van der Waals heterostructures (vdWHs) made of two-dimensional (2D) transition metal dichalcogenides (TMDs) provide a fertile ground for... -
Invariance principles in the theory and computation of transport coefficients
In this work we elaborate on recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic... -
Zeo-1: A computational data set of zeolite structures
Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for... -
Investigating finite-size effects in computer simulations of superionic mater...
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types,... -
Optimizing the thermodynamics and kinetics of the triplet-pair dissociation i...
Singlet fission (SF) is a two-step process in which a singlet splits into two triplets throughout the so-called correlated triplet-pair (1TT) state. Intramolecular SF (iSF)... -
Improving the silicon interactions of GFN-xTB
This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000... -
Zeo-1: A computational data set of zeolite structures
Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for... -
Dynamics of van der Waals charge qubit in two-dimensional bilayer materials: ...
A van der Waals (vdW) charge qubit, electrostatically confined within two-dimensional (2D) vdW materials, is proposed as a building block of future quantum computers. Its... -
Pushing the limits of the donor-acceptor copolymer strategy for intramolecula...
Donor–acceptor (D–A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems... -
Structural, electronic, elastic, power, and transport properties of β-Ga<sub>...
We investigate the structural, electronic, vibrational, power, and transport properties of the β allotrope of Ga2O3 from first principles. We find phonon frequencies and elastic...
