Analog of Rabi oscillations in resonant electron-ion systems

Quantum coherence between electron and ion dynamics, observed in organic semiconductors by means of ultrafast spectroscopy, is the object of recent theoretical and computational studies. To simulate this kind of quantum coherent dynamics, we have introduced in a previous article [L. Stella, M. Meister, A. J. Fisher, and A. P. Horsfield, J. Chem. Phys. 127, 214104 (2007)] an improved computational scheme based on Correlated Electron-Ion Dynamics (CEID). In this article, we provide a generalization of that scheme to model several ionic degrees of freedom and many-body electronic states. To illustrate the capability of this extended CEID, we study a model system which displays the electron-ion analog of the Rabi oscillations. Finally, we discuss convergence and scaling properties of the extended CEID along with its applicability to more realistic problems. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3589165]

Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study

In this paper, we report a fully ab initio variational Monte Carlo study of the linear and periodic chain of hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In particular, we prove that numerical accuracy comparable to that of benchmark density-matrix renormalization-group calculations can be achieved by using a highly correlated Jastrow-antisymmetrized geminal power variational wave function. Furthermore, by using the so-called "modern theory of polarization" and by studying the spin-spin and dimer-dimer correlations functions, we have characterized in detail the crossover between the weakly and strongly correlated regimes of this atomic chain. Our results show that variational Monte Carlo provides an accurate and flexible alternative to highly correlated methods of quantum chemistry which, at variance with these methods, can be also applied to a strongly correlated solid in low dimensions close to a crossover or a phase transition.

Performance of Nonlocal Optics When Applied to Plasmonic Nanostructures

Semiclassical nonlocal optics based on the hydrodynamic description of conduction electrons might be an adequate tool to study complex phenomena in the emerging field of nanoplasmonics. With the aim of confirming this idea, we obtain the local and nonlocal optical absorption spectra in a model nanoplasmonic device in which there are spatial gaps between the components at nanometric and subnanometric scales. After a comparison against time-dependent density functional calculations, we conclude that hydrodynamic nonlocal optics provides absorption spectra exhibiting qualitative agreement but not quantitative accuracy. This lack of accuracy, which is manifest even in the limit where induced electric currents are not established between the constituents of the device, is mainly due to the poor description of induced electron densities.

Tuning non-Markovianity by spin-dynamics control

We study the interplay between forgetful and memory-keeping evolution enforced on a two-level system by a multi-spin environment whose elements are coupled to local bosonic baths. Contrarily to the expectation that any non-Markovian effect would be buried by the forgetful mechanism induced by the spin-bath coupling, one can actually induce a full Markovian-to-non-Markovian transition of the two-level system's dynamics, controllable by parameters such as the mismatch between the energy of the two-level system and of the spin environment. For a symmetric coupling, the amount of non-Markovianity surprisingly grows with the number of decoherence channels. DOI: 10.1103/PhysRevA.87.022317

BRCA1 Deficiency Exacerbates Estrogen-Induced DNA Damage and Genomic Instability

Germline mutations in BRCA1 predispose carriers to a high incidence of breast and ovarian cancers. BRCA1 functions to maintain genomic stability through critical roles in DNA repair, cell-cycle arrest, and transcriptional control. A major question has been why BRCA1 loss or mutation leads to tumors mainly in estrogen-regulated tissues, given that BRCA1 has essential functions in all cell types. Here, we report that estrogen and estrogen metabolites can cause DNA double-strand breaks (DSB) in estrogen receptora- negative breast cells and that BRCA1 is required to repair these DSBs to prevent metabolite-induced genomic instability.We found that BRCA1 also regulates estrogen metabolism and metabolite-mediated DNA damage by repressing the transcription of estrogen-metabolizing enzymes, such as CYP1A1, in breast cells. Finally, we used a knock-in human cell model with a heterozygous BRCA1 pathogenic mutation to show how BRCA1 haploinsufficiency affects these processes. Our findings provide pivotal new insights into why BRCA1 mutation drives the formation of tumors in estrogen-regulated tissues, despite the general role of BRCA1 in DNA repair in all cell types. © 2014 American Association for Cancer Research.

Identification of a BRCA1-mRNA Splicing Complex Required for Efficient DNA Repair and Maintenance of Genomic Stability

Mutations within BRCA1 predispose carriers to a high risk of breast and ovarian cancers. BRCA1 functions to maintain genomic stability through the assembly of multiple protein complexes involved in DNA repair, cell-cycle arrest, and transcriptional regulation. Here, we report the identification of a DNA damage-induced BRCA1 protein complex containing BCLAF1 and other key components of the mRNA-splicing machinery. In response to DNA damage, this complex regulates pre-mRNA splicing of a number of genes involved in DNA damage signaling and repair, thereby promoting the stability of these transcripts/proteins. Further, we show that abrogation of this complex results in sensitivity to DNA damage, defective DNA repair, and genomic instability. Interestingly, mutations in a number of proteins found within this complex have been identified in numerous cancer types. These data suggest that regulation of splicing by the BRCA1-mRNA splicing complex plays an important role in the cellular response to DNA damage.

Geometrical characterization of non-Markovianity

We introduce a tool for the quantitative characterization of the departure from Markovianity of a given dynamical process. Our tool can be applied to a generic N-level system and extended straightforwardly to Gaussian continuous-variable systems. It is linked to the change of the volume of physical states that are dynamically accessible to a system and provides qualitative expectations in agreement with some of the analogous tools proposed so far. We illustrate its predictive power by tackling a few canonical examples.

Quantum annealing of an ising spin-glass by Green's function Monte Carlo

We present an implementation of quantum annealing (QA) via lattice Green's function Monte Carlo (GFMC), focusing on its application to the Ising spin glass in transverse field. In particular, we study whether or not such a method is more effective than the path-integral Monte Carlo- (PIMC) based QA, as well as classical simulated annealing (CA), previously tested on the same optimization problem. We identify the issue of importance sampling, i.e., the necessity of possessing reasonably good (variational) trial wave functions, as the key point of the algorithm. We performed GFMC-QA runs using such a Boltzmann-type trial wave function, finding results for the residual energies that are qualitatively similar to those of CA (but at a much larger computational cost), and definitely worse than PIMC-QA. We conclude that, at present, without a serious effort in constructing reliable importance sampling variational wave functions for a quantum glass, GFMC-QA is not a true competitor of PIMC-QA.

Relative Biological Effectiveness Variation Along Monoenergetic and Modulated Bragg Peaks of a 62-MeV Therapeutic Proton Beam: A Preclinical Assessment

iological optimization of proton therapy critically depends on detailed evaluation of relative biological effectiveness (RBE) variations along the Bragg curve. The clinically accepted RBE value of 1.1 is an oversimplification, which disregards the steep rise of linear energy transfer (LET) at the distal end of the spread-out Bragg peak. We observed significant cell killing RBE variations dependent on beam modulation, intrinsic radiosensitivity, and LET in agreement with the LEM predicted values, indicating dose-averaged LET as a suitable parameter for biological effectiveness. Data have also been used to validate a RBE parameterized model.

Regret minimisation and utility maximisation in a freight transport context

This study is the first to compare random regret minimisation (RRM) and random utility maximisation (RUM) in freight transport application. This paper aims to compare RRM and RUM in a freight transport scenario involving negative shock in the reference alternative. Based on data from two stated choice experiments conducted among Swiss logistics managers, this study contributes to related literature by exploring for the first time the use of mixed logit models in the most recent version of the RRM approach. We further investigate two paradigm choices by computing elasticities and forecasting choice probability. We find that regret is important in describing the managers’ choices. Regret increases in the shock scenario, supporting the idea that a shift in reference point can cause a shift towards regret minimisation. Differences in elasticities and forecast probability are identified and discussed appropriately.

Competition between memory-keeping and memory-erasing decoherence channels

We study the competing effects of simultaneous Markovian and non-Markovian decoherence mechanisms acting on a single spin. We show the existence of a threshold in the relative strength of such mechanisms above which the spin dynamics becomes fully Markovian, as revealed by the use of several non-Markovianity measures. We identify a measure-dependent nested structure of such thresholds, hinting at a causality relationship among the various non-Markovianity witnesses used in our analysis. Our considerations are then used to argue the unavoidably non-Markovian evolution of a single-electron quantum dot exposed to both intrinsic and Markovian technical noise, the latter of arbitrary strength. 

Power and Energy Implications of the Number of Threads Used on the Intel Xeon Phi

Energy consumption has become an important area of research of late. With the advent of new manycore processors, situations have arisen where not all the processors need to be active to reach an optimal relation between performance and energy usage. In this paper a study of the power and energy usage of a series of benchmarks, the PARSEC and the SPLASH- 2X Benchmark Suites, on the Intel Xeon Phi for different threads configurations, is presented. To carry out this study, a tool was designed to monitor and record the power usage in real time during execution time and afterwards to compare the r