Showing papers by "University of Vienna published in 2008"

Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

Abstract: During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science—promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for future technologies. This development is based on two important columns: (i) The improved description of electronic many-body effects within density-functional theory (DFT) and the upcoming post-DFT methods. (ii) The implementation of the new functionals and many-body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures. In this review, I discuss the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations in narrow bands, many-body perturbation theory (GW) for quasiparticle spectra, dynamical correlation effects via the adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] in the Vienna ab initio simulation package VASP. VASP is a plane-wave all-electron code using the projector-augmented wave method to describe the electron-core interaction. The code uses fast iterative techniques for the diagonalization of the DFT Hamiltonian and allows to perform total-energy calculations and structural optimizations for systems with thousands of atoms and ab initio molecular dynamics simulations for ensembles with a few hundred atoms extending over several tens of ps. Applications in many different areas (structure and phase stability, mechanical and dynamical properties, liquids, glasses and quasicrystals, magnetism and magnetic nanostructures, semiconductors and insulators, surfaces, interfaces and thin films, chemical reactions, and catalysis) are reviewed. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008

The Vienna RNA Websuite

Abstract: The Vienna RNA Websuite is a comprehensive collection of tools for folding, design and analysis of RNA sequences. It provides a web interface to the most commonly used programs of the Vienna RNA package. Among them, we find folding of single and aligned sequences, prediction of RNA–RNA interactions, and design of sequences with a given structure. Additionally, we provide analysis of folding landscapes using the barriers program and structural RNA alignments using LocARNA. The web server together with software packages for download is freely accessible at http://rna.tbi.univie.ac.at/.

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

Abstract: First-principles calculations based on hybrid Hartree-Fock density functionals provide a clear picture of the defect energetics and electronic structure in ZnO. Among the donorlike defects, the oxygen vacancy and hydrogen impurity, which are deep and shallow donors, respectively, are likely to form with a substantial concentration in $n$-type ZnO. The zinc interstitial and zinc antisite, which are both shallow donors, are energetically much less favorable. A strong preference for the oxygen vacancy and hydrogen impurity over the acceptorlike zinc vacancy is found under oxygen-poor conditions, suggesting that the oxygen vacancy contributes to nonstoichiometry and that hydrogen acts as a donor, both of which are without significant compensation by the zinc vacancy. The present results show consistency with the relevant experimental observations.

Matrix product states, projected entangled pair states, and variational renormalization group methods for quantum spin systems

Abstract: This article reviews recent developments in the theoretical understanding and the numerical implementation of variational renormalization group methods using matrix product states and projected entangled pair states.

Biophysical controls on organic carbon fluxes in fluvial networks

Abstract: Rivers may be efficient environments for metabolizing terrestrial organic carbon that was previously thought to be recalcitrant, owing to pockets that provide geophysical opportunities by retaining material for longer, and to the adaptation of microbial communities, which has enabled them to exploit the energy that escapes upstream ecosystems. Metabolism of terrestrial organic carbon in freshwater ecosystems is responsible for a large amount of carbon dioxide outgassing to the atmosphere, in contradiction to the conventional wisdom that terrestrial organic carbon is recalcitrant and contributes little to the support of aquatic metabolism. Here, we combine recent findings from geophysics, microbial ecology and organic geochemistry to show geophysical opportunity and microbial capacity to enhance the net heterotrophy in streams, rivers and estuaries. We identify hydrological storage and retention zones that extend the residence time of organic carbon during downstream transport as geophysical opportunities for microorganisms to develop as attached biofilms or suspended aggregates, and to metabolize organic carbon for energy and growth. We consider fluvial networks as meta-ecosystems to include the acclimation of microbial communities in downstream ecosystems that enable them to exploit energy that escapes from upstream ecosystems, thereby increasing the overall energy utilization at the network level.

The influence of soil pH on the diversity, abundance and transcriptional activity of ammonia oxidizing archaea and bacteria

Abstract: Summary Autotrophic ammonia oxidation occurs in acid soils, even though laboratory cultures of isolated ammonia oxidizing bacteria fail to grow below neutral pH. To investigate whether archaea possessing ammonia monooxygenase genes were responsible for autotrophic nitrification in acid soils, the community structure and phylogeny of ammonia oxidizing bacteria and archaea were determined across a soil pH gradient (4.9‐7.5) by amplifying 16S rRNA and amoA genes followed by denaturing gradient gel electrophoresis (DGGE) and sequence analysis. The structure of both communities changed with soil pH, with distinct populations in acid and neutral soils. Phylogenetic reconstructions of crenarchaeal 16S rRNA and amoA genes confirmed selection of distinct lineages within the pH gradient and high similarity in phylogenies indicated a high level of congruence between 16S rRNA and amoA genes. The abundance of archaeal and bacterial amoA gene copies and mRNA transcripts contrasted across the pH gradient. Archaeal amoA gene and transcript abundance decreased with increasing soil pH, while bacterial amoA gene abundance was generally lower and transcripts increased with increasing pH. Short-term activity was investigated by DGGE analysis of gene transcripts in microcosms containing acidic or neutral soil or mixed soil with pH readjusted to that of native soils. Although mixed soil microcosms contained identical archaeal ammonia oxidizer communities, those adapted to acidic or neutral pH ranges showed greater relative activity at their native soil pH. Findings indicate that different bacterial and archaeal ammonia oxidizer phylotypes are selected in soils of different pH and that these differences in community structure and abundances are reflected in different contributions to ammonia oxidizer activity. They also suggest that both groups of ammonia oxidizers have distinct physiological characteristics and ecological niches, with consequences for nitrification in acid soils.

Why can't a man be more like a woman? Sex differences in Big Five personality traits across 55 cultures.

Abstract: Previous research suggested that sex differences in personality traits are larger in prosperous, healthy, and egalitarian cultures in which women have more opportunities equal with those of men. In this article, the authors report cross-cultural findings in which this unintuitive result was replicated across samples from 55 nations (N 17,637). On responses to the Big Five Inventory, women reported higher levels of neuroticism, extraversion, agreeableness, and conscientiousness than did men across most nations. These findings converge with previous studies in which different Big Five measures and more limited samples of nations were used. Overall, higher levels of human development—including long and healthy life, equal access to knowledge and education, and economic wealth—were the main nation-level predictors of larger sex differences in personality. Changes in men’s personality traits appeared to be the primary cause of sex difference variation across cultures. It is proposed that heightened levels of sexual dimorphism result from personality traits of men and women being less constrained and more able to naturally diverge in developed nations. In less fortunate social and economic conditions, innate personality differences between men and women may be attenuated.

Service-oriented computing: a research roadmap

Abstract: Service-Oriented Computing (SOC) is a new computing paradigm that utilizes services as the basic constructs to support the development of rapid, low-cost and easy composition of distributed applications even in heterogeneous environments. The promise of Service-Oriented Computing is a world of cooperating services where application components are assembled with little effort into a network of services that can be loosely coupled to create flexible dynamic business processes and agile applications that may span organizations and computing platforms. The subject of Service-Oriented Computing is vast and enormously complex, spanning many concepts and technologies that find their origins in diverse disciplines that are woven together in an intricate manner. In addition, there is a need to merge technology with an understanding of business processes and organizational structures, a combination of recognizing an enterprise's pain points and the potential solutions that can be applied to correct them. The materi...

The ecotoxicology and chemistry of manufactured nanoparticles

Abstract: The emerging literature on the ecotoxicity of nanoparticles and nanomaterials is summarised, then the fundamental physico-chemistry that governs particle behaviour is explained in an ecotoxicological context. Techniques for measuring nanoparticles in various biological and chemical matrices are also outlined. The emerging ecotoxicological literature shows toxic effects on fish and invertebrates, often at low mg l−1 concentrations of nanoparticles. However, data on bacteria, plants, and terrestrial species are particularly lacking at present. Initial data suggest that at least some manufactured nanoparticles may interact with other contaminants, influencing their ecotoxicity. Particle behaviour is influenced by particle size, shape, surface charge, and the presence of other materials in the environment. Nanoparticles tend to aggregate in hard water and seawater, and are greatly influenced by the specific type of organic matter or other natural particles (colloids) present in freshwater. The state of dispersion will alter ecotoxicity, but many abiotic factors that influence this, such as pH, salinity, and the presence of organic matter remain to be systematically investigated as part of ecotoxicological studies. Concentrations of manufactured nanoparticles have rarely been measured in the environment to date. Various techniques are available to characterise nanoparticles for exposure and dosimetry, although each of these methods has advantages and disadvantages for the ecotoxicologist. We conclude with a consideration of implications for environmental risk assessment of manufactured nanoparticles.

Formation and dynamical evolution of multiple stellar generations in globular clusters

Abstract: We study the formation and dynamical evolution of clusters with multiple stellar generations. Observational studies have found that some globular clusters host a population of second generation (SG) stars which show chemical anomalies and must have formed from gas containing matter processed in the envelopes of first generation (FG) cluster stars. We study the SG formation process by means of 1D hydrodynamical simulations, starting from a FG already in place and assuming that the SG is formed by the gas ejected by the Asymptotic Giant Branch (AGB) stars. This gas collects in a cooling flow into the cluster core, where it forms SG stars. The SG subsystem emerging from this process is initially strongly concentrated in the cluster innermost regions and its structural properties are largely independent of the FG initial properties. We also present the results of a model in which pristine gas contributes to the SG formation. In this model a very helium-rich SG population and one with a moderate helium enrichment form; the resulting SG bimodal helium distribution resembles that observed for SG stars in NGC 2808. By means of N-body simulations, we then study the two-population cluster dynamical evolution and mass loss. In our simulations, a large fraction of FG stars are lost early in the cluster evolution due to the expansion and stripping of the cluster outer layers resulting from early mass loss associated with FG SN ejecta. The SG population, initially concentrated in the innermost cluster regions, is largely unscathed by this early mass loss, and this early evolution leads to values of the number ratio of SG to FG stars consistent with observations. We also demonstrate possible evolutionary routes leading to the loss of most of the FG population, leaving an SG-dominated cluster. As the cluster evolves and the two populations mix, the local ratio of SG to FG stars, initially a decreasing function of radius, tends to a constant value in the inner parts of the cluster. Until mixing is complete, the radial profile of this number ratio is characterized by a flat inner part and a declining portion in the outer cluster regions.

Accurate determination of crystal structures based on averaged local bond order parameters

Abstract: Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex bond order vectors are averaged over the first neighbor shell of a given particle and the particle itself. As demonstrated using soft particle systems, this averaging procedure considerably improves the accuracy with which different crystal structures can be distinguished.

Antitumour metal compounds: more than theme and variations.

Abstract: Triggered by the resounding success of cisplatin, the past decades have seen tremendous efforts to produce clinically beneficial analogues. The recent achievement of oxaliplatin for the treatment of colon cancer should, however, not belie the imbalance between a plethora of investigated complexes and a very small number of clinically approved platinum drugs. Strategies opening up new avenues are increasingly being sought using complexes of metals other than platinum such as ruthenium or gallium. Based on the chemical differences between these metals, the spectrum of molecular mechanisms of action and potential indications can be broadened substantially. Other approaches focus on complexes with tumour-targeting properties, thereby maximizing the impact on cancer cells and minimizing the problem of adverse side effects, and complexes with biologically active ligands.

A survey on pickup and delivery problems: Part II: Transportation between pickup and delivery locations

Abstract: This paper is the second part of a comprehensive survey on pickup and delivery models. Basically, two problem classes can be distinguished. The first part dealt with the transportation of goods from the depot to linehaul customers and from backhaul customers to the depot. In this class four subtypes were considered, namely the Vehicle Routing Problem with Clustered Backhauls (VRPCB all linehauls before backhauls), the Vehicle Routing Problem with Mixed linehauls and Backhauls (VRPMB any sequence of linehauls and backhauls permitted), the Vehicle Routing Problem with Divisible Delivery and Pickup (VRPDDP customers demanding delivery and pickup service can be visited twice), and the Vehicle Routing Problem with Simultaneous Delivery and Pickup (VRPSDP customers demanding both services have to be visited exactly once). The second part now considers all those problems where goods are transported between pickup and delivery locations, denoted as Vehicle Routing Problems with Pickups and Deliveries (VRPPD). These are the Pickup and Delivery VRP (PDVRP unpaired pickup and delivery points), the classical Pickup and Delivery Problem (PDP paired pickup and delivery points), and the Dial-A-Ride Problem (DARP paired pickup and delivery points and user inconvenience taken into consideration). A single as well as a multi vehicle mathematical problem formulation for all three VRPPD types is given, and the respective exact, heuristic, and metaheuristic solution methods are discussed.

Antitumour metal compounds: more than theme and variations

Abstract: Triggered by the resounding success of cisplatin, the past decades have seen tremendous efforts to produce clinically beneficial analogues. The recent achievement of oxaliplatin for the treatment of colon cancer should, however, not belie the imbalance between a plethora of investigated complexes and a very small number of clinically approved platinum drugs. Strategies opening up new avenues are increasingly being sought using complexes of metals other than platinum such as ruthenium or gallium. Based on the chemical differences between these metals, the spectrum of molecular mechanisms of action and potential indications can be broadened substantially. Other approaches focus on complexes with tumour-targeting properties, thereby maximizing the impact on cancer cells and minimizing the problem of adverse side effects, and complexes with biologically active ligands.

KP1019, a new redox-active anticancer agent--preclinical development and results of a clinical phase I study in tumor patients.

Abstract: The promising drug candidate indazolium trans-[tetrachlorobis(1H-indazole)ruthenate(III)] (KP1019) is the second Ru-based anticancer agent to enter clinical trials. In this review, which is an update of a paper from 2006 (Hartinger et al., J. Inorg. Biochem. 2006, 100, 891-904), the experimental evidence for the proposed mode of action of this coordination compound is discussed, including transport into the cell via the transferrin cycle and activation by reduction. The results of the early clinical development of KP1019 are summarized in which five out of six evaluated patients experienced disease stabilization with no severe side effects.

Simultaneous Assessment of Soil Microbial Community Structure and Function through Analysis of the Meta-Transcriptome

Abstract: Background Soil ecosystems harbor the most complex prokaryotic and eukaryotic microbial communities on Earth. Experimental approaches studying these systems usually focus on either the soil community's taxonomic structure or its functional characteristics. Many methods target DNA as marker molecule and use PCR for amplification. Methodology/Principal Findings Here we apply an RNA-centered meta-transcriptomic approach to simultaneously obtain information on both structure and function of a soil community. Total community RNA is random reversely transcribed into cDNA without any PCR or cloning step. Direct pyrosequencing produces large numbers of cDNA rRNA-tags; these are taxonomically profiled in a binning approach using the MEGAN software and two specifically compiled rRNA reference databases containing small and large subunit rRNA sequences. The pyrosequencing also produces mRNA-tags; these provide a sequence-based transcriptome of the community. One soil dataset of 258,411 RNA-tags of ∼98 bp length contained 193,219 rRNA-tags with valid taxonomic information, together with 21,133 mRNA-tags. Quantitative information about the relative abundance of organisms from all three domains of life and from different trophic levels was obtained in a single experiment. Less frequent taxa, such as soil Crenarchaeota, were well represented in the data set. These were identified by more than 2,000 rRNA-tags; furthermore, their activity in situ was revealed through the presence of mRNA-tags specific for enzymes involved in ammonia oxidation and CO2 fixation. Conclusions/Significance This approach could be widely applied in microbial ecology by efficiently linking community structure and function in a single experiment while avoiding biases inherent in other methods.

A survey on pickup and delivery problems

Abstract: This paper is the first part of a comprehensive survey on pickup and delivery problems. Basically, two problem classes can be distinguished. The first class, discussed in this paper, deals with the transportation of goods from the depot to linehaul customers and from backhaul customers to the depot. This class is denoted as Vehicle Routing Problems with Backhauls (VRPB). Four subtypes can be considered, namely the Vehicle Routing Problem with Clustered Backhauls (VRPCB – all linehauls before backhauls), the Vehicle Routing Problem with Mixed linehauls and Backhauls (VRPMB – any sequence of linehauls and backhauls permitted), the Vehicle Routing Problem with Divisible Delivery and Pickup (VRPDDP – customers demanding delivery and pickup service can be visited twice), and the Vehicle Routing Problem with Simultaneous Delivery and Pickup (VRPSDP – customers demanding both services have to be visited exactly once). The second class, dealt with in the second part of this survey, refers to all those problems where goods are transported between pickup and delivery locations. These are the Pickup and Delivery Vehicle Routing Problem (PDVRP – unpaired pickup and delivery points), the classical Pickup and Delivery Problem (PDP – paired pickup and delivery points), and the Dial-A-Ride Problem (DARP – passenger transportation between paired pickup and delivery points and user inconvenience taken into consideration). Single as well as multi vehicle versions of the mathematical problem formulations are given for all four VRPB types, the corresponding exact, heuristic, and metaheuristic solution methods are discussed.

A moderately thermophilic ammonia-oxidizing crenarchaeote from a hot spring.

Abstract: The recent discovery of ammonia-oxidizing archaea (AOA) dramatically changed our perception of the diversity and evolutionary history of microbes involved in nitrification. In this study, a moderately thermophilic (46°C) ammonia-oxidizing enrichment culture, which had been seeded with biomass from a hot spring, was screened for ammonia oxidizers. Although gene sequences for crenarchaeotal 16S rRNA and two subunits of the ammonia monooxygenase (amoA and amoB) were detected via PCR, no hints for known ammonia-oxidizing bacteria were obtained. Comparative sequence analyses of these gene fragments demonstrated the presence of a single operational taxonomic unit and thus enabled the assignment of the amoA and amoB sequences to the respective 16S rRNA phylotype, which belongs to the widely distributed group I.1b (soil group) of the Crenarchaeota. Catalyzed reporter deposition (CARD)–FISH combined with microautoradiography (MAR) demonstrated metabolic activity of this archaeon in the presence of ammonium. This finding was corroborated by the detection of amoA gene transcripts in the enrichment. CARD-FISH/MAR showed that the moderately thermophilic AOA is highly active at 0.14 and 0.79 mM ammonium and is partially inhibited by a concentration of 3.08 mM. The enriched AOA, which is provisionally classified as “Candidatus Nitrososphaera gargensis,” is the first described thermophilic ammonia oxidizer and the first member of the crenarchaeotal group I.1b for which ammonium oxidation has been verified on a cellular level. Its preference for thermophilic conditions reinvigorates the debate on the thermophilic ancestry of AOA.

Nanoparticles: structure, properties, preparation and behaviour in environmental media

Abstract: There is increasing interest and need to develop a deeper understanding of the nature, fate and behaviour of nanoparticles in the environment. This is driven by the increased use of engineered nanoparticles and the increased pressure to commercialise this growing technology. In this review we discuss the key properties of nanoparticles and their preparation and then discuss how these factors can play a role in determining their fate and behaviour in the natural environment. Key focus of the discussion will relate to the surface chemistry of the nanoparticle, which may interact with a range of molecules naturally present in surface waters and sediments. Understanding these factors is a core goal required for understanding the final fate of nanomaterials and predicting which organisms are likely to be exposed to these materials.

Microbial diversity and the genetic nature of microbial species.

Abstract: The earth contains a huge number of largely uncharacterized Bacteria and Archaea. Microbiologists are struggling to summarize their genetic diversity and classify them, which has resulted in heated debates on methods for defining species, mechanisms that lead to speciation and whether microbial species even exist. This Review proposes that decisions on the existence of species and methods to define them should be guided by a method-free species concept that is based on cohesive evolutionary forces. It summarizes current approaches to defining species and the problems of these approaches, and presents selected examples of the population genetic patterns at and below the species level.

Zircon M257 ‐ a Homogeneous Natural Reference Material for the Ion Microprobe U‐Pb Analysis of Zircon

Abstract: We introduce and propose zircon M257 as a future reference material for the determination of zircon U-Pb ages by means of secondary ion mass spectrometry. This light brownish, flawless, cut gemstone specimen from Sri Lanka weighed 5.14 g (25.7 carats). Zircon M257 has TIMS-determined, mean isotopic ratios (2s uncertainties) of 0.09100 ± 0.00003 for 206pb/238U and 0.7392 ± 0.0003 for 207pb/235U. Its 206pb/238U age is 561.3 ± 0.3 Ma (unweighted mean, uncertainty quoted at the 95% confidence level); the U-Pb system is concordant within uncertainty of decay constants. Zircon M257 contains ∼ 840 μg g−1 U (Th/U ∼ 0.27). The material exhibits remarkably low heterogeneity, with a virtual absence of any internal textures even in cathodoluminescence images. The uniform, moderate degree of radiation damage (estimated from the expansion of unit-cell parameters, broadening of Raman spectral parameters and density) corresponds well, within the “Sri Lankan trends”, with actinide concentrations, U-Pb age, and the calculated alpha fluence of 1.66 × 1018 g−1. This, and a (U+Th)/He age of 419 ± 9 Ma (2s), enables us to exclude any unusual thermal history or heat treatment, which could potentially have affected the retention of radiogenic Pb. The oxygen isotope ratio of this zircon is 13.9%o VSMOW suggesting a metamorphic genesis in a marble or calc-silicate skarn. Nous presentons et proposons a la communaute le zircon M257 qui pourrait devenir un materiau de reference pour la determination des âges U-Pb sur zircon par spectrometrie de masse a ions secondaires (SIMS). Ce specimen scie d'une gemme brun clair, sans defauts, provenant du Sri Lanka, pese 5.14 g (25.7 carats). Les moyennes des rapports isotopiques (et les incertitudes associees 2s) mesurees par TIMS sur ce zircon M257 sont 0.09100 ± 0.00003 en 206pb/238U et 0.7392 ± 0.0003 en 207pb/235U. Son âge 206pb/238U est de 561.3 ± 0.3 Ma (moyenne non ponderee, incertitude: 95% intervalle de confiance); le systeme U-Pb y est concordant, aux erreurs sur les constantes de desintegration pres. Le zircon M257 contient ∼ 840 μg g−1 U (Th/U ∼ 0.27). Ce materiel montre de tres faibles heterogeneites, avec une quasi absence de textures internes, meme a I'examen par cathodoluminescence. Le degre de dommage lie aux radiations (estime par I'expansion des parametres de la cellule unitaire, I'elargissement des parametres des spectres Raman et la densite) est modere et uniforme. II se correle bien, (sur I'alignement “Sri Lanka”) avec les concentrations en actinides, I'âge U-Pb et la fluence calculee de 1.66 × 1018 g−1 Ceci, couplea son âge (U+Th)/He de 419 ± 9 Ma (2s), nous permet d'exclure I'existence d'evenement thermique passe, ou de traitement par la chaleur, qui aurait potentiellement pu affecter le processus de retention de Pb radiogenique. Le rapport isotopique de I'oxygene de ce zircon est 13.9%o VSMOW, suggerant une genese par metamorphisme, au sein d'un marbre ou d'un skarn calco-silicate.

Accurate determination of crystal structures based on averaged local bond order parameters

Abstract: Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex bond order vectors are averaged over the first neighbor shell of a given particle and the particle itself. As demonstrated using soft particle systems, this averaging procedure considerably improves the accuracy with which different crystal structures can be distinguished.

Compressed Sensing and Redundant Dictionaries

Abstract: This paper extends the concept of compressed sensing to signals that are not sparse in an orthonormal basis but rather in a redundant dictionary. It is shown that a matrix, which is a composition of a random matrix of certain type and a deterministic dictionary, has small restricted isometry constants. Thus, signals that are sparse with respect to the dictionary can be recovered via basis pursuit (BP) from a small number of random measurements. Further, thresholding is investigated as recovery algorithm for compressed sensing, and conditions are provided that guarantee reconstruction with high probability. The different schemes are compared by numerical experiments.

Classical simulation of infinite-size quantum lattice systems in two spatial dimensions.

Abstract: Invariance under translation is exploited to efficiently simulate one-dimensional quantum lattice systems in the limit of an infinite lattice. Both the computation of the ground state and the simulation of time evolution are considered.