The role of non-local exchange in the electronic structure of correlated oxides

We present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases the local and semilocal density approximations (LDA and GGA) of density-functional theory yield a metallic Kohn-Sham band structure. Here we show that, without invoking strong-correlation effects, the role of non-local exchange is essential to cure the LDA/GGA delocalization error and provide a band-structure description of the electronic properties in qualitative agreement with the experimental photoemission results. To this end, we make use of hybrid functionals that mix a portion of non-local Fock exchange with the local LDA exchange-correlation potential. Finally, we discuss the advantages and the shortcomings of using hybrid functionals for correlated transition-metal oxides.Comment: submitte

Low-energy excitations in strongly correlated materials: A theoretical and experimental study of the dynamic structure factor in V2O3

PACS number(s): 71.45.Gm, 71.15.−m, 71.30.+h.-- et al.This work contains an experimental and theoretical study of the dynamic structure factor at large momentum transfer |Q|∼4 Å−1 of the strongly correlated transition-metal oxide V2O3. We focus in particular on the transitions between d states that give rise to the spectra below 6 eV. We show that the main peak in this energy range is mainly due to t2g→egσ transitions, and that it carries a signature of the phase transition between the paramagnetic insulator and the paramagnetic metal that can already be understood from the joint density of states calculated at the level of the static local density approximation. Instead, in order to obtain theoretical spectra that are overall similar to the measured ones, we have to go beyond the static approximation and include at least crystal local field effects. The latter turn out to be crucial in order to eliminate a spurious peak and hence allow a safe comparison between theory and experiment, including an analysis of the strong anisotropy of the spectra.Use of the Advanced Photon Source at Argonne National Laboratory was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We are grateful for support by ETSF-I3 Grant No. 211956. Computer time was granted by IDRIS (544). F.I. also acknowledges financial support from the CEA program Transversal Nanosciences and M.G. from the European Research Council Advanced Grant DYNamo (ERC-2010-AdG Proposal No. 267374), Spanish Grants No. FIS2011-65702-C02-01 and No. PIB2010US-00652, ACI-Promociona (ACI2009-1036), Grupos Consolidados UPV/EHU del Gobierno Vasco (IT-319-07), Consolider nanoTHERM (Grant No. CSD2010-00044), and European Commission projects CRONOS (280879-2 CRONOS CPFP7) and THEMA (FP7-NMP-2008-SMALL-2, 228539).Peer reviewe

Role of nonlocal exchange in the electronic structure of correlated oxides

We present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases the local and semilocal density approximations (LDA and GGA, respectively) of density-functional theory yield a metallic Kohn-Sham band structure. Here we show that, without invoking strong-correlation effects, the role of nonlocal exchange is essential to cure the LDA/GGA delocalization error and provide a band-structure description of the electronic properties in qualitative agreement with the experimental photoemission results. To this end, we make use of hybrid functionals that mix a portion of nonlocal Fock exchange with the local LDA exchange-correlation potential. Finally, we discuss the advantages and the shortcomings of using hybrid functionals for correlated transition-metal oxides.Financial support was provided by Spanish MEC (Grants No. FIS2011-65702-C02-01 and No. PIB2010US-00652), ACI-Promociona (Grant No. ACI2009-1036), Grupos Consolidados UPV/EHU del GobiernoVasco (GrantsNo. IT-319-07), and the European Research CouncilAdvanced GrantDYNamo (ERC-2010-AdG -Proposal No. 267374). Computational time was granted by i2basque and BSC “Red Española de Supercomputación.”Peer Reviewe

Asynchronous Multi-Robot Patrolling against Intrusions in Arbitrary Topologies

Use of game theoretical models to derive randomized mobile robot patrolling strategies has recently received a growing attention. We focus on the problem of patrolling environments with arbitrary topologies using multiple robots. We address two important issues cur rently open in the literature. We determine the smallest number of robots needed to patrol a given environment and we compute the optimal patrolling strategies along several coordination dimensions. Finally, we experimentally evaluate the proposed techniques

Rehabilitation that incorporates virtual reality is more effective than standard rehabilitation for improving walking speed, balance and mobility after stroke: a systematic review

Abstract Question: In people after stroke, does virtual reality based rehabilitation (VRBR) improve walking speed, balance and mobility more than the same duration of standard rehabilitation? In people after stroke, does adding extra VRBR to standard rehabilitation improve the effects on gait, balance and mobility? Design: Systematic review with meta-analysis of randomised trials. Participants: Adults with a clinical diagnosis of stroke. Intervention: Eligible trials had to include one these comparisons: VRBR replacing some or all of standard rehabilitation or VRBR used as extra rehabilitation time added to a standard rehabilitation regimen. Outcome measures: Walking speed, balance, mobility and adverse events. Results: In total, 15 trials involving 341 participants were included. When VRBR replaced some or all of the standard rehabilitation, there were statistically significant benefits in walking speed (MD 0.15 m/s, 95% CI 0.10 to 0.19), balance (MD 2.1 points on the Berg Balance Scale, 95% CI 1.8 to 2.5) and mobility (MD 2.3 seconds on the Timed Up and Go test, 95% CI 1.2 to 3.4). When VRBR was added to standard rehabilitation, mobility showed a significant benefit (0.7 seconds on the Timed Up and Go test, 95% CI 0.4 to 1.1), but insufficient evidence was found to comment about walking speed (one trial) and balance (high heterogeneity). Conclusion: Substituting some or all of a standard rehabilitation regimen with VRBR elicits greater benefits in walking speed, balance and mobility in people with stroke. Although the benefits are small, the extra cost of applying virtual reality to standard rehabilitation is also small, especially when spread over many patients in a clinic. Adding extra VRBR time to standard rehabilitation also has some benefits; further research is needed to determine if these benefits are clinically worthwhile. [Corbetta D, Imeri F, Gatti R (2015) Rehabilitation that incorporates virtual reality is more effective than standard rehabilitation for improving walking speed, balance and mobility after stroke: a systematic review. Journal of Physiotherapy 61: 117–124

Public Information Representation for Adversarial Team Games

The peculiarity of adversarial team games resides in the asymmetric information available to the team members during the play, which makes the equilibrium computation problem hard even with zero-sum payoffs. The algorithms available in the literature work with implicit representations of the strategy space and mainly resort to Linear Programming and column generation techniques to enlarge incrementally the strategy space. Such representations prevent the adoption of standard tools such as abstraction generation, game solving, and subgame solving, which demonstrated to be crucial when solving huge, real-world two-player zero-sum games. Differently from these works, we answer the question of whether there is any suitable game representation enabling the adoption of those tools. In particular, our algorithms convert a sequential team game with adversaries to a classical two-player zero-sum game. In this converted game, the team is transformed into a single coordinator player who only knows information common to the whole team and prescribes to the players an action for any possible private state. Interestingly, we show that our game is more expressive than the original extensive-form game as any state/action abstraction of the extensive-form game can be captured by our representation, while the reverse does not hold. Due to the NP-hard nature of the problem, the resulting Public Team game may be exponentially larger than the original one. To limit this explosion, we provide three algorithms, each returning an information-lossless abstraction that dramatically reduces the size of the tree. These abstractions can be produced without generating the original game tree. Finally, we show the effectiveness of the proposed approach by presenting experimental results on Kuhn and Leduc Poker games, obtained by applying state-of-art algorithms for two-player zero-sum games on the converted gamesComment: 19 pages, 7 figures, Best Paper Award in Cooperative AI Workshop at NeurIPS 202

A marriage between adversarial team games and 2-player games: enabling abstractions, no-regret learning, and subgame solving

Ex ante correlation is becoming the mainstream approach for sequential adversarial team games,where a team of players faces another team in a zero-sum game. It is known that team members’asymmetric information makes both equilibrium computation APX-hard and team’s strategies not directly representable on the game tree. This latter issue prevents the adoption of successful tools for huge 2-player zero-sum games such as, e.g., abstractions, no-regret learning, and sub game solving. This work shows that we can re cover from this weakness by bridging the gap be tween sequential adversarial team games and 2-player games. In particular, we propose a new,suitable game representation that we call team public-information, in which a team is repre sented as a single coordinator who only knows information common to the whole team and pre scribes to each member an action for any pos sible private state. The resulting representation is highly explainable, being a 2-player tree in which the team’s strategies are behavioral with a direct interpretation and more expressive than he original extensive form when designing ab stractions. Furthermore, we prove payoff equiva lence of our representation, and we provide tech niques that, starting directly from the extensive form, generate dramatically more compact repre sentations without information loss. Finally, we experimentally evaluate our techniques when ap plied to a standard testbed, comparing their per formance with the current state of the art

Real-Time TDM-Based Expert Clinical Pharmacological Advice Program for Attaining Aggressive Pharmacokinetic/Pharmacodynamic Target of Continuous Infusion Meropenem in the Treatment of Critically Ill Patients with Documented Gram-Negative Infections Undergoing Continuous Veno-Venous Hemodiafiltration

: (1) Objectives: to describe the pharmacokinetic/pharmacodynamic (PK/PD) profile of continuous infusion (CI) meropenem in critical patients with documented Gram-negative infections undergoing continuous veno-venous hemodiafiltration (CVVHDF) and to assess the relationship with microbiological outcome. (2) Methods: Data were retrospectively retrieved for patients admitted to the general and the post-transplant intensive care units in the period October 2022-May 2023 who underwent CVVHDF during treatment with CI meropenem optimized by means of a real-time therapeutic drug monitoring (TDM)-based expert clinical pharmacological advice (ECPA) program for documented Gram-negative infections. Steady-state meropenem plasma concentrations were measured, and the free fractions (fCss) were calculated. Meropenem total clearance (CLtot) was calculated at each TDM assessment, and the impact of CVVHDF dose intensity and of residual diuresis on CLtot was investigated by means of linear regression. Optimal meropenem PK/PD target attainment was defined as an fCss/MIC ratio > 4. The relationship between meropenem PK/PD target attainment and microbiological outcome was assessed. (3) Results: A total of 24 critical patients (median age 68 years; male 62.5%) with documented Gram-negative infections were included. Median (IQR) meropenem fCss was 19.9 mg/L (17.4-28.0 mg/L). Median (IQR) CLtot was 3.89 L/h (3.28-5.29 L/h), and median (IQR) CVVHDF dose intensity was 37.4 mL/kg/h (33.8-44.6 mL/kg/h). Meropenem dosing adjustments were provided in 20 out of 24 first TDM assessments (83.3%, all decreases) and overall in 26 out of the 51 total ECPA cases (51.0%). Meropenem PK/PD target attainment was always optimal, and microbiological eradication was achieved in 90.5% of assessable cases. (4) Conclusion: the real-time TDM-guided ECPA program was useful in attaining aggressive PK/PD targeting with CI meropenem in critically ill patients undergoing high-intensity CVVHDF and allowed microbiological eradication in most cases with dosing regimens ranging between 125 and 500 mg q6h over 6 h

Funcionalización de un composito de SiO2-C para su utilización como soporte catalítico

En el presente trabajo se estudió el proceso de funcionalización de un composito mesoporoso de SiO2-C utilizando ácido nítrico como agente oxidante y diferentes condiciones de temperatura (80-100°C),concentración de ácido (30-90% p/p) y tiempo de funcionalización (2-6 h). Aumentar la acidez superficial resulta de interés cuando los materiales se utilizan como soportes catalíticos. Aumentar los sitios activos por la presencia de grupos oxigenados favorece la interacción del precursor metálico y el soporte, y son claves en el diseño de catalizadores bifuncionales. Los resultados muestran que condiciones de 100°C,con una concentración 60% en peso de ácido y un tiempo de 2 h, provocan una pérdida significativa de la superficie específica debido a la gasificación del carbón y colapso de microporos. Se determinó que el tratamiento de funcionalización del composito sílice-carbón a 80°C durante 2 h utilizando una solución de HNO3 al 60% en peso, resulta efectivo para proporcionar mayor acidez superficial sin pérdida de superficie específica y con grupos oxigenados superficiales que otorgan acidez tipo Lewis.In the present contribution the functionalization of a mesoporous SiO2-C composite was studied. Nitric acid was used as an oxidizing agent and different conditions of temperature (80-100ºC), acid concentration (30-90% w/w) and functionalization time (2-6 h) were studied. It is interesting to increase the surface acidity when the materials are used as catalytic supports. Increasing the active sites by the presence of oxygenated groups favors the interaction of the metal precursor and the support and therefore is key factor in the design of bifunctional catalysts. Results show that severe conditions at 100°C employing 60 %wt. of nitric acid during 2 h promote a significant decrease in specific surface area of the material due to an excessive gasification of the support that leads to a collapse in its microporous structure. It was determined that the functionalization treatment of the silica-carbon composite at 80°C for 2 h using a solution of 60 %wt. of nitric acid is effective to provide higher surface acidity without loss of specific surface area and with surface oxygenating groups generating Lewis acidity.Fil: Perez, Federico. Universidad Nacional de La Plata. Facultad de Ingeniería; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Gatti, Martin Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería; ArgentinaFil: Santori, Gerardo Fabian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería; ArgentinaFil: Pompeo, Francisco. Universidad Nacional de La Plata. Facultad de Ingeniería; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Nichio, Nora Nancy. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería; Argentin