Reply to "comment on 'High-pressure phases of group-II difluorides: Polymorphism and superionicity' "

Cazorla et al. (preceding Comment) criticize our recent results on the high-PT phase diagram of CaF2 [Phys. Rev. B 95, 054118 (2017)]. According to our analysis, Cazorla et al. have not converged their calculations with respect to simulation cell size, undermining the Comment's conclusions about both the high-T behavior of the P62m-CaF2 polymorph, and the use of the QHA in our work. As such, we take this opportunity to emphasize the importance of correctly converging molecular-dynamics simulations to avoid finite-size errors. We compare our quasiharmonic phase diagram for CaF2 with currently available experimental data, and we find it to be entirely consistent and in qualitative agreement with such data. Our prediction of a superionic phase transition in P62m-CaF2 (made on the basis of the QHA) is shown to be accurate, and we argue that simple descriptors, such as phonon frequencies, can offer valuable insight and predictive power concerning superionic behavior.Non

Simulated Quantum Computation of Global Minima

Finding the optimal solution to a complex optimization problem is of great importance in practically all fields of science, technology, technical design and econometrics. We demonstrate that a modified Grover's quantum algorithm can be applied to real problems of finding a global minimum using modest numbers of quantum bits. Calculations of the global minimum of simple test functions and Lennard-Jones clusters have been carried out on a quantum computer simulator using a modified Grover's algorithm. The number of function evaluations $N$ reduced from O(N) in classical simulation to $O(\sqrt{N})$ in quantum simulation. We also show how the Grover's quantum algorithm can be combined with the classical Pivot method for global optimization to treat larger systems.Comment: 6 figures. Molecular Physics, in pres

The value of what’s to come: Neural mechanisms coupling prediction error and the utility of anticipation

Having something to look forward to is a keystone of well-being. Anticipation of future reward, such as an upcoming vacation, can often be more gratifying than the experience itself. Theories suggest the utility of anticipation underpins various behaviors, ranging from beneficial information-seeking to harmful addiction. However, how neural systems compute anticipatory utility remains unclear. We analyzed the brain activity of human participants as they performed a task involving choosing whether to receive information predictive of future pleasant outcomes. Using a computational model, we show three brain regions orchestrate anticipatory utility. Specifically, ventromedial prefrontal cortex tracks the value of anticipatory utility, dopaminergic midbrain correlates with information that enhances anticipation, while sustained hippocampal activity mediates a functional coupling between these regions. Our findings suggest a previously unidentified neural underpinning for anticipation’s influence over decision-making and unify a range of phenomena associated with risk and time-delay preference

Social discounting of pain

Impatience can be formalized as a delay discount rate, describing how the subjective value of reward decreases as it is delayed. By analogy, selfishness can be formalized as a social discount rate, representing how the subjective value of rewarding another person decreases with increasing social distance. Delay and social discount rates for reward are correlated across individuals. However no previous work has examined whether this relationship also holds for aversive outcomes. Neither has previous work described a functional form for social discounting of pain in humans. This is a pertinent question, since preferences over aversive outcomes formally diverge from those for reward. We addressed this issue in an experiment in which healthy adult participants (N = 67) chose the timing and intensity of hypothetical pain for themselves and others. In keeping with previous studies, participants showed a strong preference for immediate over delayed pain. Participants showed greater concern for pain in close others than for their own pain, though this hyperaltruism was steeply discounted with increasing social distance. Impatience for pain and social discounting of pain were weakly correlated across individuals. Our results extend a link between impatience and selfishness to the aversive domain

Celsius: a community resource for Affymetrix microarray data

Celsius is a new system that serves as a warehouse by aggregating Affymetrix files and associated metadata, and containing the largest publicly available source of Affymetrix microarray data

Social training reconfigures prediction errors to shape Self-Other boundaries

Selectively attributing beliefs to specific agents is core to reasoning about other people and imagining oneself in different states. Evidence suggests humans might achieve this by simulating each other’s computations in agent-specific neural circuits, but it is not known how circuits become agent-specific. Here we investigate whether agent-specificity adapts to social context. We train subjects on social learning tasks, manipulating the frequency with which self and other see the same information. Training alters the agent-specificity of prediction error (PE) circuits for at least 24 h, modulating the extent to which another agent’s PE is experienced as one’s own and influencing perspective-taking in an independent task. Ventromedial prefrontal myelin density, indexed by magnetisation transfer, correlates with the strength of this adaptation. We describe a frontotemporal learning network, which exploits relationships between different agents’ computations. Our findings suggest that Self-Other boundaries are learnable variables, shaped by the statistical structure of social experience

Gene connectivity, function, and sequence conservation: predictions from modular yeast co-expression networks

BACKGROUND: Genes and proteins are organized into functional modular networks in which the network context of a gene or protein has implications for cellular function. Highly connected hub proteins, largely responsible for maintaining network connectivity, have been found to be much more likely to be essential for yeast survival. RESULTS: Here we investigate the properties of weighted gene co-expression networks formed from multiple microarray datasets. The constructed networks approximate scale-free topology, but this is not universal across all datasets. We show strong positive correlations between gene connectivity within the whole network and gene essentiality as well as gene sequence conservation. We demonstrate the preservation of a modular structure of the networks formed, and demonstrate that, within some of these modules, it is possible to observe a strong correlation between connectivity and essentiality or between connectivity and conservation within the modules particularly within modules containing larger numbers of essential genes. CONCLUSION: Application of these techniques can allow a finer scale prediction of relative gene importance for a particular process within a group of similarly expressed genes

Dreading the pain of others? Altruistic responses to others' pain underestimate dread

A dislike of waiting for pain, aptly termed 'dread', is so great that people will increase pain to avoid delaying it. However, despite many accounts of altruistic responses to pain in others, no previous studies have tested whether people take delay into account when attempting to ameliorate others' pain. We examined the impact of delay in 2 experiments where participants (total N = 130) specified the intensity and delay of pain either for themselves or another person. Participants were willing to increase the experimental pain of another participant to avoid delaying it, indicative of dread, though did so to a lesser extent than was the case for their own pain. We observed a similar attenuation in dread when participants chose the timing of a hypothetical painful medical treatment for a close friend or relative, but no such attenuation when participants chose for a more distant acquaintance. A model in which altruism is biased to privilege pain intensity over the dread of pain parsimoniously accounts for these findings. We refer to this underestimation of others' dread as a 'Dread Empathy Gap'

High-pressure CaF2 revisited: A new high-temperature phase and the role of phonons in the search for superionic conductivity

© 2018 American Physical Society. We recently proposed a high-pressure and high-temperature P62m-symmetry polymorph for CaF2 on the basis of ab initio random structure searching and density-functional theory calculations [J. R. Nelson et al., Phys. Rev. B 95, 054118 (2017)2469-995010.1103/PhysRevB.95.054118]. We revisit this polymorph using both ab initio and classical molecular dynamics simulations. The structure undergoes a phase transition to a superionic phase in which calcium ions lie on a bcc-symmetry lattice (space group Im3m), a phase not previously discussed for the group-II difluorides. We demonstrate that modeling this phase transition is surprisingly difficult and requires very large simulation cells (at least 864 atoms) in order to observe correct qualitative and quantitative behavior. The prediction of superionic behavior in P62m CaF2 was originally made through the observation of a lattice instability at the harmonic level in DFT calculations. Using superionic α-CaF2, CeO2, β-PbF2, and Li2O as examples, we examine the potential of using phonons as a means to search for superionic materials and propose that this offers an affordable way to do so.Calculations in this paper were carried out using the ARCHER facility of the United Kingdom’s national high-performance computing service, for which access was obtained via the UKCP consortium (Grant No. EP/P022596/1)