Light-matter interactions within the Ehrenfest–Maxwell–Pauli–Kohn–Sham framework: fundamentals, implementation, and nano-optical applications Adv. Phys. (IF 26.100) Pub Date : 2020-01-21 René Jestädt; Michael Ruggenthaler; Micael J. T. Oliveira; Angel Rubio; Heiko Appel
In recent years significant experimental advances in nano-scale fabrication techniques and in available light sources have opened the possibility to study a vast set of novel light-matter interaction scenarios, including strong coupling cases. In many situations nowadays, classical electromagnetic modeling is insufficient as quantum effects, both in matter and light, start to play an important role. Instead, a fully self-consistent and microscopic coupling of light and matter becomes necessary. We provide here a critical review of current approaches for electromagnetic modeling, highlighting their limitations. We show how to overcome these limitations by introducing the theoretical foundations and the implementation details of a density-functional approach for coupled photons, electrons, and effective nuclei in non-relativistic quantum electrodynamics. Starting point of the formalism is a generalization of the Pauli–Fierz field theory for which we establish a one-to-one correspondence between external fields and internal variables. Based on this correspondence, we introduce a Kohn-Sham construction which provides a computationally feasible approach for ab-initio light-matter interactions. In the mean-field limit, the formalism reduces to coupled Ehrenfest–Maxwell–Pauli–Kohn–Sham equations. We present an implementation of the approach in the real-space real-time code Octopus using the Riemann–Silberstein formulation of classical electrodynamics to rewrite Maxwell's equations in Schrödinger form. This allows us to use existing very efficient time-evolution algorithms developed for quantum-mechanical systems also for Maxwell's equations. We show how to couple the time-evolution of the electromagnetic fields self-consistently with the quantum time-evolution of the electrons and nuclei. This approach is ideally suited for applications in nano-optics, nano-plasmonics, (photo) electrocatalysis, light-matter coupling in 2D materials, cases where laser pulses carry orbital angular momentum, or light-tailored chemical reactions in optical cavities just to name but a few.
Emergent complexity of the cytoskeleton: from single filaments to tissue. Adv. Phys. (IF 26.100) Pub Date : 2013-01-01 F Huber,J Schnauß,S Rönicke,P Rauch,K Müller,C Fütterer,J Käs
Despite their overwhelming complexity, living cells display a high degree of internal mechanical and functional organization which can largely be attributed to the intracellular biopolymer scaffold, the cytoskeleton. Being a very complex system far from thermodynamic equilibrium, the cytoskeleton's ability to organize is at the same time challenging and fascinating. The extensive amounts of frequently interacting cellular building blocks and their inherent multifunctionality permits highly adaptive behavior and obstructs a purely reductionist approach. Nevertheless (and despite the field's relative novelty), the physics approach has already proved to be extremely successful in revealing very fundamental concepts of cytoskeleton organization and behavior. This review aims at introducing the physics of the cytoskeleton ranging from single biopolymer filaments to multicellular organisms. Throughout this wide range of phenomena, the focus is set on the intertwined nature of the different physical scales (levels of complexity) that give rise to numerous emergent properties by means of self-organization or self-assembly.
Optical methods for quantitative and label-free sensing in living human tissues: principles, techniques, and applications. Adv. Phys. (IF 26.100) Pub Date : 2016-01-01 Robert H Wilson,Karthik Vishwanath,Mary-Ann Mycek
We present an overview of quantitative and label-free optical methods used to characterize living biological tissues, with an emphasis on emerging applications in clinical tissue diagnostics. Specifically, this review focuses on diffuse optical spectroscopy, imaging, and tomography, optical coherence-based techniques, and non-linear optical methods for molecular imaging. The potential for non- or minimally-invasive assessment, quantitative diagnostics, and continuous monitoring enabled by these tissue-optics technologies provides significant promise for continued clinical translation.
Explosive phenomena in complex networks Adv. Phys. (IF 26.100) Pub Date : 2019-08-27 Raissa M. D'Souza, Jesus Gómez-Gardeñes, Jan Nagler, Alex Arenas
The emergence of large-scale connectivity and synchronization are crucial to the structure, function and failure of many complex socio-technical networks. Thus, there is great interest in analyzing phase transitions to large-scale connectivity and to global synchronization, including how to enhance or delay the onset. These phenomena are traditionally studied as second-order phase transitions where, at the critical threshold, the order parameter increases rapidly but continuously. In 2009, an extremely abrupt transition was found for a network growth process where links compete for addition in an attempt to delay percolation. This observation of ‘explosive percolation’ was ultimately revealed to be a continuous transition in the thermodynamic limit, yet with very atypical finite-size scaling, and it started a surge of work on explosive phenomena and their consequences. Many related models are now shown to yield discontinuous percolation transitions and even hybrid transitions. Explosive percolation enables many other features such as multiple giant components, modular structures, discrete scale invariance and non-self-averaging, relating to properties found in many real phenomena such as explosive epidemics, electric breakdowns and the emergence of molecular life. Models of explosive synchronization provide an analytic framework for the dynamics of abrupt transitions and reveal the interplay between the distribution in natural frequencies and the network structure, with applications ranging from epileptic seizures to waking from anesthesia. Here we review the vast literature on explosive phenomena in networked systems and synthesize the fundamental connections between models and survey the application areas. We attempt to classify explosive phenomena based on underlying mechanisms and to provide a coherent overview and perspective for future research to address the many vital questions that remained unanswered.
Magnetic field effects on excited states, charge transport, and electrical polarization in organic semiconductors in spin and orbital regimes Adv. Phys. (IF 26.100) Pub Date : 2019-05-13 Hengxing Xu, Miaosheng Wang, Zhi-Gang Yu, Kai Wang, Bin Hu
Magnetic field can influence photoluminescence, electroluminescence, photocurrent, injection current, and dielectric constant in organic materials, organic–inorganic hybrids, and nanoparticles at room temperature by re-distributing spin populations, generating emerging phenomena including magneto-photoluminescence, magneto-electroluminescence, magneto-photocurrent, magneto-electrical current, and magneto-dielectrics. These so-called intrinsic magnetic field effects (MFEs) can be observed in linear and non-linear regimes under one-photon and two-photon excitations in both low- and high-orbital materials. On the other hand, spin injection can be realized to influence spin-dependent excited states and electrical conduction via organic/ferromagnetic hybrid interface, leading to extrinsic MFEs. In last decades, MFEs have been serving as a unique experimental tool to reveal spin-dependent processes in excited states, electrical transport, and polarization in light-emitting diodes, solar cells, memories, field-effect transistors, and lasing devices. Very recently, they provide critical understanding on the operating mechanisms in advanced organic optoelectronic materials such as thermally activated delayed fluorescence light-emitting materials, non-fullerene photovoltaic bulk-heterojunctions, and organic–inorganic hybrid perovskites. While MFEs were initially realized by operating spin states in organic semiconducting materials with delocalized π electrons under negligible orbital momentum, recent studies indicate that MFEs can also be achieved under strong orbital momentum and Rashba effect in light emission, photovoltaics, and dielectric polarization. The transition of MFEs from the spin regime to the orbital regime creates new opportunities to versatilely control light-emitting, photovoltaic, lasing, and dielectric properties by using long-range Coulomb and short-range spin–spin interactions between orbitals. This article reviews recent progress on MFEs with the focus on elucidating fundamental mechanisms to control optical, electrical, optoelectronic, and polarization behaviors via spin-dependent excited states, electrical transport, and dielectric polarization. In this article both representative experimental results and mainstream theoretical models are presented to understand MFEs in the spin and orbital regimes for organic materials, nanoparticles, and organic–inorganic hybrids under linear and non-linear excitation regimes with emphasis on underlying spin-dependent processes.
Density-functional theory for plutonium Adv. Phys. (IF 26.100) Pub Date : 2019-04-09 Per Söderlind, A. Landa, B. Sadigh
We review developments in the theoretical description and understanding of plutonium in terms of a metal with itinerant (band) 5f electrons. Within this picture most facets of this remarkable and anomalous material are accurately described by first-principle, parameter-free, density-functional-theory (DFT) calculations. We show that the model explains plutonium’s phase stability, elasticity, lattice vibrations, electronic structure, alloy properties, and magnetism. Fluctuations are addressed by means of constrained DFT calculations and new light is shed on the anomalous properties of δ plutonium, including explaining its negative thermal expansion. Effects of alloying and point defects in plutonium are also addressed. It is further emphasized that strong electron correlations, originating from a large intra-atomic Coulomb repulsion (∼4 eV) of the 5f electrons, that has often been assumed for plutonium in the literature, is inconsistent with the experimental phase diagram of plutonium.
Topological quantum matter with cold atoms Adv. Phys. (IF 26.100) Pub Date : 2019-03-29 Dan-Wei Zhang, Yan-Qing Zhu, Y. X. Zhao, Hui Yan, Shi-Liang Zhu
This is an introductory review of the physics of topological quantum matter with cold atoms. Topological quantum phases, originally discovered and investigated in condensed matter physics, have recently been explored in a range of different systems, which produced both fascinating physics findings and exciting opportunities for applications. Among the physical systems that have been considered to realize and probe these intriguing phases, ultracold atoms become promising platforms due to their high flexibility and controllability. Quantum simulation of topological phases with cold atomic gases is a rapidly evolving field, and recent theoretical and experimental developments reveal that some toy models originally proposed in condensed matter physics have been realized with this artificial quantum system. The purpose of this article is to introduce these developments. The article begins with a tutorial review of topological invariants and the methods to control parameters in the Hamiltonians of neutral atoms. Next, topological quantum phases in optical lattices are introduced in some detail, especially several celebrated models, such as the Su–Schrieffer–Heeger model, the Hofstadter–Harper model, the Haldane model and the Kane–Mele model. The theoretical proposals and experimental implementations of these models are discussed. Notably, many of these models cannot be directly realized in conventional solid-state experiments. The newly developed methods for probing the intrinsic properties of the topological phases in cold-atom systems are also reviewed. Finally, some topological phases with cold atoms in the continuum and in the presence of interactions are discussed, and an outlook on future work is given.
Quantum magnetism in minerals Adv. Phys. (IF 26.100) Pub Date : 2019-02-13 D.S. Inosov
The discovery of magnetism by the ancient Greeks was enabled by the natural occurrence of lodestone – a magnetized version of the mineral magnetite. Nowadays, natural minerals continue to inspire the search for novel magnetic materials with quantum-critical behaviour or exotic ground states such as spin liquids. The recent surge of interest in magnetic frustration and quantum magnetism was largely encouraged by crystalline structures of natural minerals realizing pyrochlore, kagome, or triangular arrangements of magnetic ions. As a result, names like azurite, jarosite, volborthite, and others, which were barely known beyond the mineralogical community a few decades ago, found their way into cutting-edge research in solid-state physics. In some cases, the structures of natural minerals are too complex to be synthesized artificially in a chemistry lab, especially in single-crystalline form, and there is a growing number of examples demonstrating the potential of natural specimens for experimental investigations in the field of quantum magnetism. On many other occasions, minerals may guide chemists in the synthesis of novel compounds with unusual magnetic properties. The present review attempts to embrace this quickly emerging interdisciplinary field that bridges mineralogy with low-temperature condensed-matter physics and quantum chemistry.
Advances in thermoelectrics Adv. Phys. (IF 26.100) Pub Date : 2018-12-05 Jun Mao, Zihang Liu, Jiawei Zhou, Hangtian Zhu, Qian Zhang, Gang Chen, Zhifeng Ren
Thermoelectric generators, capable of directly converting heat into electricity, hold great promise for tackling the ever-increasing energy sustainability issue. The thermoelectric energy conversion efficiency is heavily dependent upon the materials’ performance that is quantified by the dimensionless figure-of-merit (ZT). Therefore, the central issue in the research of thermoelectric materials lies in continuously boosting the ZT value. Although thermoelectric effects were discovered in the nineteenth century, it was only until the 1950s when classic materials like Bi2Te3 and PbTe were developed and basic science of thermoelectrics was established. However, the research of thermoelectrics did not take a smooth path but a rather tortuous one with ups and downs. After hiatus in the 1970s and 1980s, relentless efforts starting from the 1990s were devoted to understanding the transport and coupling of electrons and phonons, identifying strategies for improving the thermoelectric performance of existing materials, and discovering new promising compounds. Rewardingly, substantial improvements in materials’ performance have been achieved that broke the ZT limit of unity. Meanwhile, advancements in fundamental understanding related to thermoelectrics have also been made. In this Review, recent advances in the research of thermoelectric materials are overviewed. Herein, strategies for improving and decoupling the individual thermoelectric parameters are first reviewed, together with a discussion on open questions and distinctly different opinions. Recent advancements on a number of good thermoelectric materials are highlighted and several newly discovered promising compounds are discussed. Existing challenges in the research of thermoelectric materials are outlined and an outlook for the future thermoelectrics research is presented. The paper concludes with a discussion of topics in other fields but related to thermoelectricity.
Harnessing symmetry to control quantum transport Adv. Phys. (IF 26.100) Pub Date : 2018-09-26 D. Manzano, P.I. Hurtado
Controlling transport in quantum systems holds the key to many promising quantum technologies. Here we review the power of symmetry as a resource to manipulate quantum transport and apply these ideas to engineer novel quantum devices. Using tools from open quantum systems and large deviation theory, we show that symmetry-mediated control of transport is enabled by a pair of twin dynamic phase transitions in current statistics, accompanied by a coexistence of different transport channels. By playing with the symmetry decomposition of the initial state, one can modulate the importance of the different transport channels and hence control the flowing current. Motivated by the problem of energy harvesting, we illustrate these ideas in open quantum networks, an analysis that leads to the design of a symmetry-controlled quantum thermal switch. We review an experimental setup recently proposed for symmetry-mediated quantum control in the lab based on a linear array of atom-doped optical cavities, and the possibility of using transport as a probe to uncover hidden symmetries, as recently demonstrated in molecular junctions, is also discussed. Other symmetry-mediated control mechanisms are also described. Overall, these results demonstrate the importance of symmetry not only as an organizing principle in physics but also as a tool to control quantum systems.
High magnetic field behavior of strongly correlated uranium-based compounds Adv. Phys. (IF 26.100) Pub Date : 2018-05-10 J.A. Mydosh
Magnetic fields are now available to 100 T (pulsed), 45 T (static) at temperatures below 0.3 K. Such technical developments allow the study and tuning of (quantum) phase transitions, unusual magnetic structures and (high-temperature) superconductors in a variety of quantum materials. An especially important class of strongly correlated electron materials is the heavy Fermi liquids (HFLs) displaying numerous reduced-moment antiferromagnets, quantum critical points, unconventional superconductivity, hidden order (HO) and other mysterious ground states. Among the ‘heavy fermions’, the duality of 5f electrons in uranium-based compounds introduces interesting behavior that can be affected by large magnetic fields. I list a few such heavy fermion materials to be considered: URu2Si2 and its tunable hidden state, UBe13 and UPt3 as very HFL paramagnets that become superconducting, the magnetic superconductors UPd2Al3 and UNi2Al3, and the ferromagnetic s UGe2, URhGe and UCoGe. There are also the suggested metamagnetic Fermi-surface reconstructed intermetallic compounds such as UPt2Si2 and UCo2Si2. Present research attention focuses on the high-field behavior (30–40 T) of URu2Si2 and its destruction of HO. These and other U-based systems, e.g. UAu2Si2, UIrGe, etc., expand the opportunities of high magnetic field studies far into the future.
Inverse statistical problems: from the inverse Ising problem to data science Adv. Phys. (IF 26.100) Pub Date : 2017-06-29 H. Chau Nguyen, Riccardo Zecchina, Johannes Berg
Inverse problems in statistical physics are motivated by the challenges of ‘big data’ in different fields, in particular high-throughput experiments in biology. In inverse problems, the usual procedure of statistical physics needs to be reversed: Instead of calculating observables on the basis of model parameters, we seek to infer parameters of a model based on observations. In this review, we focus on the inverse Ising problem and closely related problems, namely how to infer the coupling strengths between spins given observed spin correlations, magnetizations, or other data. We review applications of the inverse Ising problem, including the reconstruction of neural connections, protein structure determination, and the inference of gene regulatory networks. For the inverse Ising problem in equilibrium, a number of controlled and uncontrolled approximate solutions have been developed in the statistical mechanics community. A particularly strong method, pseudolikelihood, stems from statistics. We also review the inverse Ising problem in the non-equilibrium case, where the model parameters must be reconstructed based on non-equilibrium statistics.