Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light-matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials)

Spin dynamics from time-dependent density functional perturbation theory

We present a new method to model spin-wave excitations in magnetic solids, based on the Liouville-Lanczos approach to time-dependent density functional perturbation theory. This method avoids computationally expensive sums over empty states and naturally deals with the coupling between spin and charge fluctuations, without ever explicitly computing charge-density susceptibilities. Spin-wave excitations are obtained with one Lanczos chain per magnon wave-number and polarization, avoiding the solution of the linear-response problem for every individual value of frequency, as other state-of-the-art approaches do. Our method is validated by computing magnon dispersions in bulk Fe and Ni, resulting in agreement with previous theoretical studies in both cases, and with experiment in the case of Fe. The disagreement in the case of Ni is also comparable with that of previous computations

On the mechanisms governing gas penetration into a tokamak plasma during a massive gas injection

A new 1D radial fluid code, IMAGINE, is used to simulate the penetration of gas into a tokamak plasma during a massive gas injection (MGI). The main result is that the gas is in general strongly braked as it reaches the plasma, due to mechanisms related to charge exchange and (to a smaller extent) recombination. As a result, only a fraction of the gas penetrates into the plasma. Also, a shock wave is created in the gas which propagates away from the plasma, braking and compressing the incoming gas. Simulation results are quantitatively consistent, at least in terms of orders of magnitude, with experimental data for a D 2 MGI into a JET Ohmic plasma. Simulations of MGI into the background plasma surrounding a runaway electron beam show that if the background electron density is too high, the gas may not penetrate, suggesting a possible explanation for the recent results of Reux et al in JET (2015 Nucl. Fusion 55 093013)

Velocity-space sensitivity of the time-of-flight neutron spectrometer at JET

The velocity-space sensitivities of fast-ion diagnostics are often described by so-called weight functions. Recently, we formulated weight functions showing the velocity-space sensitivity of the often dominant beam-target part of neutron energy spectra. These weight functions for neutron emission spectrometry (NES) are independent of the particular NES diagnostic. Here we apply these NES weight functions to the time-of-flight spectrometer TOFOR at JET. By taking the instrumental response function of TOFOR into account, we calculate time-of-flight NES weight functions that enable us to directly determine the velocity-space sensitivity of a given part of a measured time-of-flight spectrum from TOFOR

Relationship of edge localized mode burst times with divertor flux loop signal phase in JET

A phase relationship is identified between sequential edge localized modes (ELMs) occurrence times in a set of H-mode tokamak plasmas to the voltage measured in full flux azimuthal loops in the divertor region. We focus on plasmas in the Joint European Torus where a steady H-mode is sustained over several seconds, during which ELMs are observed in the Be II emission at the divertor. The ELMs analysed arise from intrinsic ELMing, in that there is no deliberate intent to control the ELMing process by external means. We use ELM timings derived from the Be II signal to perform direct time domain analysis of the full flux loop VLD2 and VLD3 signals, which provide a high cadence global measurement proportional to the voltage induced by changes in poloidal magnetic flux. Specifically, we examine how the time interval between pairs of successive ELMs is linked to the time-evolving phase of the full flux loop signals. Each ELM produces a clear early pulse in the full flux loop signals, whose peak time is used to condition our analysis. The arrival time of the following ELM, relative to this pulse, is found to fall into one of two categories: (i) prompt ELMs, which are directly paced by the initial response seen in the flux loop signals; and (ii) all other ELMs, which occur after the initial response of the full flux loop signals has decayed in amplitude. The times at which ELMs in category (ii) occur, relative to the first ELM of the pair, are clustered at times when the instantaneous phase of the full flux loop signal is close to its value at the time of the first ELM

Moderation of divertor heat loads by fuelling and impurity seeding in well-confined ELMy H-mode plasmas on JET

In anticipation of revised operational limits accompanying upgrade of the JET tokamak to an all-metal, ITER-like wall, systematic studies have been conducted of moderating divertor heat load in type I ELMy H-mode by enhanced deuterium fuelling and seeding with the extrinsic impurities neon or nitrogen. These were found to differ mainly in the roughly ten times higher level of nitrogen than neon presently required to approach outboard detachment, and in their effects upon ELMs. With either species up to input power of approximate to 17MW, strongly reduced target loads between ELMs, compatible with the new wall, were sustained for longer than 10 energy confinement times while losing < 10% of normalized energy confinement and keeping density above 90% of the Greenwald value. At the highest nitrogen levels, ELMs were also markedly decreased in size, yielding a regime still with reasonable confinement plus attenuated exhaust both between and during ELMs

Contrasting H-mode behaviour with deuterium fuelling and nitrogen seeding in the all-carbon and metallic versions of JET

The former all-carbon wall on JET has been replaced with beryllium in the main torus and tungsten in the divertor to mimic the surface materials envisaged for ITER. Comparisons are presented between type I H-mode characteristics in each design by examining respective scans over deuterium fuelling and impurity seeding, required to ameliorate exhaust loads both in JET at full capability and in ITER. Attention is focused upon a common high-triangularity, single-null divertor configuration at 2.5 MA, q 95 ≈ 3.5 yielding the most robust all-C performance. Contrasting results between the alternative linings are found firstly in unseeded plasmas, for which purity is improved and intrinsic radiation reduced in the ITER-like wall (ILW) but normalized energy confinement is ≈30% lower than in all-C counterparts, owing to a commensurately lower (electron) pedestal temperature. Divertor recycling is also radically altered, with slower, inboard/outboard asymmetric transients at ELMs and spontaneous oscillations in between them. Secondly, nitrogen seeding elicits opposite responses in the ILW to all-C experience, tending to raise plasma density, reduce ELM frequency, and above all to recover (electron) pedestal pressure, hence global confinement, almost back to previous levels. A hitherto unrecognized role of light impurities in pedestal stability and dynamics is consequently suggested. Thirdly, while heat loads on the divertor outboard target between ELMs are successfully reduced in proportion to the radiative cooling and ELM frequency effects of N in both wall environments, more surprisingly, average power ejected by ELMs also declines in the same proportion for the ILW. Detachment between transients is simultaneously promoted. Finally, inter-ELM W sources in the ILW divertor tend to fall with N input, although core accumulation possibly due to increased particle confinement still leads to significantly less steady conditions than in all-C plasmas. This limitation of ILW H-modes so far will be readdressed in future campaigns to continue progress towards a fully integrated scenario suitable for D T experiments on JET and for ‘baseline’ operation on ITER. The diverse changes in behaviour between all-C and ILW contexts demonstrate essentially the strong impact which boundary conditions and intrinsic impurities can have on tokamak-plasma states