Roadmap on methods and software for electronic structure based simulations in chemistry and materials

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Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

Agent-based simulations have been widely applied in many disciplines, by scientists and engineers alike. Scientists use agent-based simulations to tackle global problems, including alleviating poverty, reducing violence, and predicting the impact of pandem ...

Understanding and actively controlling the spatiotemporal dynamics of nonequilibrium electron clouds is fundamental for the design of light and electron sources, high power electronic devices, and plasma-based applications. However, electron clouds evolve ...

The control of the aggregation of biomedical nanoparticles (NP) in physiological conditions is crucial as clustering may change completely the way they interact with the biological environment. Here we show that Au nanoparticles, functionalized by an anion ...

Motivation: Astrocytes, the most abundant glial cells in the mammalian brain, have an instrumental role in developing neuronal circuits. They contribute to the physical structuring of the brain, modulating synaptic activity and maintaining the blood-brain ...

Understanding light-induced processes in biological and human-made molecular systems is one of the main goals of physical chemistry. It has been known for years that the photoinduced dynamics of atomic nuclei can be studied by looking at the vibrational su ...

Peter Varga has passed on October 27, 2018. His pioneering discoveries of chemical resolution at the atomic scale on surface alloys, atomic resolution of ultrathin alkali halides, nucleation of bcc iron in ultrathin films, and the microscopic structure of ...

The onset of earthquakes along crustal faults, the triggering of slab avalanches or the break of a wine glass are all serious problems driven by the propagation of a dynamic rupture front. Our physical understanding of this ubiquitous phenomenon is however ...

The compressive kinking behavior of non-slender unidirectional glass fiber-reinforced polymer (GFRP) specimens has been analyzed by finite element (FE) models. The experimentally observed imperfections, including the initial fiber waviness throughout the e ...

The field of coarse-grained simulations of biopolymers and membranes has grown rapidly in recent years. Industrial groups manufacture and use polymers in fields as diverse as chemicals processing and personal care products, while academic researchers are i ...

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

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High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Generalizing Bulk-Synchronous Parallel Processing for Data Science: From Data to Threads and Agent-Based Simulations

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Ion-bridges and lipids drive aggregation of same-charge nanoparticles on lipid membranes

Metaball skinning of synthetic astroglial morphologies into realistic mesh models for visual analytics and in silico simulations

Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations

Highlights of the Science and Life of Peter Varga (1946-2018)

When dynamic cracks meet disorder: A journey along the fracture process zone

Finite element analysis of initial imperfection effects on kinking failure of unidirectional glass fiber-reinforced polymer composites

In situ synthesis and simulation of polydisperse amphiphilic membranes