Article
Materials Science, Multidisciplinary
Kari Ruotsalainen, Alessandro Nicolaou, Christoph J. Sahle, Anna Efimenko, James M. Ablett, Jean-Pascal Rueff, Dharmalingam Prabhakaran, Matteo Gatti
Summary: The study found that crystal local fields play a crucial role in the charge response of correlated materials, leading to depolarization effects and coupling between spectra from different Brillouin zones.
Article
Engineering, Chemical
Chongzhi Qiao, Teng Zhao, Xiaochen Yu, Leying Qing, Bo Bao, Shuangliang Zhao, Honglai Liu
Summary: The Navier-Stokes equations and dynamical density functional theory (DDFT) have been successful in addressing non-equilibrium fluid dynamics, with an intrinsic relation between them. DDFT can be derived from the Navier-Stokes equations through approximate evaluation, showing potential for extensions in addressing dynamic adsorption and fluid flow coupling. This work highlights insights into DDFT extension and a potential route to overcoming the Navier-Stokes analytic solution problem.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Multidisciplinary Sciences
Dahvyd Wing, Guy Ohad, Jonah B. Haber, Marina R. Filip, Stephen E. Gant, Jeffrey B. Neaton, Leeor Kronik
Summary: This study presents a simple and inexpensive method to accurately predict fundamental band gaps of crystalline solid-state systems. The method, based on nonempirical optimal tuning of a screened range-separated hybrid functional, has been benchmarked against experiment and found to yield quantitative accuracy across a range of systems.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Forestry
Zhenghua Lian, Juan Wang, Chunyu Zhang, Xiuhai Zhao, Klaus von Gadow
Summary: The study examined the mismatch between species distribution and climatic niche optima, finding high variability in this mismatch along temperature and precipitation gradients, and that these mismatches were influenced by functional traits associated with competition and migration lags.
Editorial Material
Physics, Condensed Matter
Daniel de las Heras, Toni Zimmermann, Florian Sammueller, Sophie Hermann, Matthias Schmidt
Summary: We argue for the development of a comprehensive dynamical theory to understand and predict nonequilibrium phenomena in soft matter. We discuss the limitations of dynamical density functional theory (DDFT) and propose the need for a systematic understanding of the dynamical functional relationships governing true nonequilibrium physics. We demonstrate the potential of power functional theory by machine learning the kinematic map of a steady sedimentation flow and designing the steady state dynamics for various density modulations. This overcomes the conceptual constraints of DDFT and its limited analytical approximations.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Bei-Lei Liu, Yue-Chao Wang, Yu Liu, Hai-Feng Liu, Hai-Feng Song
Summary: We have developed a doubly screened Coulomb correction (DSCC) method for efficiently correcting the on-site Coulomb interaction in strongly correlated materials, and it can accurately simulate electronic and magnetic properties. Compared to hybrid functionals, DSCC has comparable accuracy but is an order of magnitude faster, and it can reflect the difference in the Coulomb interaction between metallic and insulating situations.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Computer Science, Interdisciplinary Applications
Antonio Russo, Sergio P. Perez, Miguel A. Duran-Olivencia, Peter Yatsyshin, Jose A. Carrillo, Serafim Kalliadasis
Summary: The finite-volume numerical scheme introduced is used to solve stochastic gradient flow equations and simulate the impact of thermal fluctuations on physical phenomena. Through a hybrid space discretization and time integrators, the scheme ensures positivity of the density algorithm and accurately reproduces the statistical properties of physical systems.
JOURNAL OF COMPUTATIONAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Jan-Philip Joost, Niclas Schluenzen, Hannes Ohldag, Michael Bonitz, Fabian Lackner, Iva Brezinova
Summary: In this study, the dynamically screened ladder (DSL) approximation is derived, which self-consistently incorporates the dynamic screening effects in charged many-particle systems. Extensive simulations and tests show that the DSL approximation achieves excellent accuracy and conserves total energy.
Article
Materials Science, Multidisciplinary
Ce Song, Fangyuan Hu, Tianpeng Zhang, Siyang Liu, Wanyuan Jiang, Zihui Song, Zhe Wang, Man Yao, Xigao Jian
Summary: Exploring prominent active centers with high catalytic activity is crucial for the development of single-atom catalysts (SACs) for lithium-sulfur batteries (LSBs). In this study, a novel pyrrolic-N-incorporated coordination environment is proposed for designing high-performance SACs. Compared to the commonly used pyridinic-N coordination structure, this new coordination structure exhibits stronger adsorption of lithium polysulfide (LiPSs) and higher catalytic efficiencies for LiPSs conversion, leading to improved sulfur utilization, cycle stability, and rate capability of LSBs. The study also reveals the hybridization patterns between sulfur species and metal atoms in different coordination environments, explaining the higher adsorption strength of LiPSs in the pyrrolic-N-incorporated active centers. Data-driven efforts are employed to elucidate the relationship between the intrinsic features of active centers and the catalytic efficiencies on LiPSs conversion. This research provides insights into the design of advanced SACs in LSBs.
SCIENCE CHINA-MATERIALS
(2023)
Review
Physics, Multidisciplinary
Hanghui Chen, Alexander Hampel, Jonathan Karp, Frank Lechermann, Andrew J. Millis
Summary: This article summarizes recent research on the many-body electronic structure of layered rare-earth nickelates, comparing them to high-temperature superconducting copper-oxide compounds. It focuses on understanding how the interacting physics can be estimated and downfolded into a low energy theory to describe relevant degrees of freedom.
FRONTIERS IN PHYSICS
(2022)
Article
Physics, Mathematical
B. D. Goddard, T. D. Hurst, R. Ocone
Summary: A new mesoscopic model for granular media was constructed using DDFT, with parameters determined from statistical data and the crucial effects of each term and approximations numerically demonstrated. The importance of accurately parametrised pair correlation function was highlighted in the study.
JOURNAL OF STATISTICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
C. -Yu Wang, S. Sharma, E. K. U. Gross, J. K. Dewhurst
Summary: This article extends the definition of Born effective charge to the dynamical regime by calculating the Fourier transform of the total electronic current divided by the Fourier transform of the velocity of a particular nucleus. The calculated dynamical Born effective charges exhibit a rich response function and prominent resonance peaks, while also being able to reproduce the usual static Born effective charges.
Article
Chemistry, Physical
Weiqi Chu, Xiantao Li
Summary: Long-range interactions are crucial in electron transport but pose challenges for direct computer simulations. A reduced-order approach is proposed by deriving an open quantum model for the reduced density matrix. Dynamics are projected to subspaces using a Petrov-Galerkin projection. A domain decomposition approach is used to compute the Coulomb potential, demonstrating the accuracy of the reduced model.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jiawei Zhan, Marco Govoni, Giulia Galli
Summary: Electronic structure calculations based on DFT have successfully predicted ground-state properties of molecules and materials. However, the currently used exchange and correlation functionals are often inaccurate for describing the electronic properties of heterogeneous solids. Here, we present a dielectric-dependent range-separated hybrid functional, SE-RSH, which accurately predicts the electronic structure of various nonmetallic interfaces, solids, and nanoparticles.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Physics, Condensed Matter
Michael te Vrugt, Raphael Wittkowski
Summary: Classical dynamical density functional theory (DDFT) has become a central modeling approach in nonequilibrium soft matter physics. Recent years have witnessed a remarkable growth in the amount of work related to chemistry and the stimulation of research on other theories such as phase field crystal models and power functional theory. In this perspective, the latest developments in DDFT and various possible directions for future research are summarized.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Review
Physics, Condensed Matter
B. Lenz, C. Martins, S. Biermann
JOURNAL OF PHYSICS-CONDENSED MATTER
(2019)
Article
Physics, Applied
Ambroise van Roekeghem, Bjorn Vermeersch, Jesus Carrete, Natalio Mingo
PHYSICAL REVIEW APPLIED
(2019)
Article
Materials Science, Multidisciplinary
Anton S. Bochkarev, Ambroise van Roekeghem, Stefano Mossa, Natalio Mingo
PHYSICAL REVIEW MATERIALS
(2019)
Article
Physics, Condensed Matter
Detlef Schmitz, Carolin Schmitz-Antoniak, Florin Radu, Hanjo Ryll, Chen Luo, Sumanta Bhandary, Silke Biermann, Konrad Siemensmeyer, Heiko Wende, Sergey Ivanov, Olle Eriksson
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2020)
Article
Materials Science, Multidisciplinary
Suzanne K. Wallace, Anton S. Bochkarev, Ambroise van Roekeghem, Javier Carrasco, Alexander Shapeev, Natalio Mingo
Summary: (CoxMn1-x)(3)O-4 is a promising candidate material for solar thermochemical energy storage, and a high-temperature model for this system would be valuable for evaluation. Three different machine-learning approaches were compared to sample the configuration space of (CoxMn1-x)(3)O-4, with data pretreatment needed for accurate predictions due to composition-imbalanced training data for mixed phases. It was also noted that energy predictions with ML models are more challenging at compositions with competing crystal structures, and similar methods can be used for screening other candidate materials for thermochemical energy storage.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Computer Science, Interdisciplinary Applications
Ambroise van Roekeghem, Jesus Carrete, Natalio Mingo
Summary: QSCAILD is a Python library for calculating temperature-dependent effective interatomic force constants in crystals, which requires forces from density functional theory as input. This article provides a detailed description of QSCAILD's implementation and usage.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Roberto Fantin, Ambroise Van Roekeghem, Anass Benayad
Summary: This study demonstrates a method for characterizing the oxidation state of cobalt in LiCoO2 thin films using a combination of soft and hard X-ray photoelectron spectroscopies. This method enables the characterization of surface evolution of the cobalt oxidation state and provides insights into the changes in surface electronic structure of transition metal oxides.
SURFACE AND INTERFACE ANALYSIS
(2023)
Article
Multidisciplinary Sciences
Carlos A. Polanco, Ambroise van Roekeghem, Boris Brisuda, Laurent Saminadayar, Olivier Bourgeois, Natalio Mingo
Summary: The thermal conductance quantum is a fundamental quantity in quantum transport theory, but the disagreement between experiments and theory still exists. This study uses massive parallel calculations to find that macroscopic concepts are inadequate to analyze the data, and the temperature distribution and the dimensions and placement of components in the structure significantly affect the measured values of thermal conductance. Additionally, the diffusion transport assumptions in data analysis may lead to considerable differences between the measured values and the actual thermal conductance, calling for experimental validation.
Article
Materials Science, Multidisciplinary
Maximilien Saint-Cricq, Natalio Mingo, Ambroise van Roekeghem
Summary: This article reviews the research on the electronic properties of palladium-silver alloys over the past century and discusses various assumptions based on Mott's model. It also proposes a method for the ab initio computation of the thermopower using spectral functions.
Article
Materials Science, Multidisciplinary
Mauro Fava, Bonny Dongre, Jesus Carrete, Ambroise van Roekeghem, Georg K. H. Madsen, Natalio Mingo
Summary: The study reveals that p-type doping significantly affects the lattice thermal conductivity of half-Heusler compounds, even at low concentrations, as it leads to a strong reduction in thermal conductivity. The strength of bond perturbation induced by substitutional impurities is quantified and interpreted in terms of changes in the local electronic density of states. Additionally, there is a significant destructive interference between mass difference and bond perturbations seen, resulting in phonon scattering rates lower than expected when the two effects are treated independently.
Article
Physics, Multidisciplinary
Suzanne K. Wallace, Ambroise van Roekeghem, Anton S. Bochkarev, Javier Carrasco, Alexander Shapeev, Natalio Mingo
Summary: Accurate knowledge of phase coexistence regions, or solubility gaps, is crucial for the development of mixed transition metal oxides for various applications. Predicting solubility gaps in these materials from first principles is challenging due to the complex interplay between entropy sources, large configuration space, and computational expense. This study presents a machine-learning approach to extend an ab initio dataset for accurate prediction of experimental solubility gaps, demonstrating the importance of various entropic contributions and sampling higher-energy configurations.
PHYSICAL REVIEW RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
Ambroise van Roekeghem, Jesus Carrete, Stefano Curtarolo, Natalio Mingo
PHYSICAL REVIEW MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
S. Chattopadhyay, B. Lenz, S. Kanungo, Sushila, S. K. Panda, S. Biermann, W. Schnelle, K. Manna, R. Kataria, M. Uhlarz, Y. Skourski, S. A. Zvyagin, A. Ponomaryov, T. Herrmannsdorfer, R. Patra, J. Wosnitza
Article
Materials Science, Multidisciplinary
Jakob Steinbauer, Luca de' Medici, Silke Biermann
Article
Materials Science, Multidisciplinary
S. Jana, S. K. Panda, D. Phuyal, B. Pal, S. Mukherjee, A. Dutta, P. Anil Kumar, D. Hedlund, J. Schott, P. Thunstrom, Y. Kvashnin, H. Rensmo, M. Venkata Kamalakar, Carlo U. Segre, P. Svedlindh, K. Gunnarsson, S. Biermann, O. Eriksson, O. Karis, D. D. Sarma
