A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

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Computational chemistry techniques offer tremendous potential for accelerating the discovery of sustainable chemical processes and reactions. However, the environmental impacts of the substantial computing power required for these digital methods are often ...

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

Graphene nanoribbons (GNRs) have gained significant attention in nanoelectronics due to their potential for precise tuning of electronic properties through variations in edge structure and ribbon width. However, the synthesis of GNRs with highly sought-aft ...

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, particularly during ...

Recently, layered two-dimensional (2D) semiconductor materials composed of group 15 elements (pnictogens) are demonstrated as efficient photocatalysts in various applications. However, only little attention is given to the investigation of their catalytic ...

In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transpo ...

Efficient theoretical methods for the structural analysis of nanoparticles are very much needed. Here the authors demonstrate the use of machine-learning force fields and of a data-driven approach to study the thermodynamical stability and elucidate the me ...

Contradictory theoretical results for oxygen vacancies in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d(0) transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time, density functional th ...

The Kohn-Sham system is the prototypical example of an auxiliary system that targets, in principle exactly, an observable like the electronic density without the need to calculate the complicated many-body wavefunction. Although the Kohn-Sham system does n ...

We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs. Fast data exchange between programs is achieved through th ...

Mo8O23 is a low-dimensional chemically robust transition metal oxide coming from a prospective family of functional materials, MoO3-x, ranging from a wide gap insulator (x = 0) to a metal (x = 1). The large number of stoichometric compounds with intermedia ...

Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of co ...

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

The application of local control theory combined with nonadiabatic ab initio molecular dynamics to study the photoinduced intramolecular proton transfer reaction in 4-hydroxyacridine was investigated. All calculations were performed within the framework of ...

The Materials Genome Approach (MGA) aims to accelerate development of new materials by incorporating computational and data-driven approaches to reduce the cost of identification of optimal structures for a given application. Here, we use the MGA to guide ...

We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non-uniform density profile. Results match quite well as long as the lengthscale of density nonuniformities ...

The surface morphology of MnSi thin films grown on Si(111)-7 x 7 substrates was investigated by systematically changing the amount of deposited Mn. A new 3 x 3 surface reconstruction was found at the very initial growth stages, whose atomic configuration w ...

Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Within the adiabatic representation of the electronic states, NABDY (NonAdiabatic Bohmian DYnamics) is used in combination with DFT and LR-TDDFT to ...

A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

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Balancing computational chemistry's potential with its environmental impact

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

On-Surface Synthesis of Edge-Extended Zigzag Graphene Nanoribbons

Murunskite - a new class of functional material

Neural Network Potentials for Age Hardening Aluminum Alloys

Bismuthene as a versatile photocatalyst operating under variable conditions for the photoredox C-H bond functionalization

Invariance principles in the theory and computation of transport coefficients

Data-driven simulation and characterisation of gold nanoparticle melting

Self-consistent DFT

Design of auxiliary systems for spectroscopy

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Unveiling the electronic transformations in the semi-metallic correlated-electron transitional oxide Mo8O23

Solvent-Aware Interfaces in Continuum Solvation

Electronic Levels of Excess Electrons in Liquid Water

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

Toward a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps

Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling

Surface morphology of MnSi thin films grown on Si(111)

Excited State Dynamics with Quantum Trajectories