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Matthias Troyer

Publications and source records attributed to Matthias Troyer.

At least 37 records · Page 2Linked to original sources

A Fast MR Fingerprinting Simulator for Direct Error Estimation and Sequence Optimization

MR Fingerprinting is a novel quantitative MR technique that could simultaneously provide multiple tissue property maps. When optimizing MRF scans, modeling undersampling errors and field imperfections in cost functions will make the optimization results more practical and robust. However, this process is computationally expensive and impractical for sequence optimization algorithms when MRF signal evolutions need to be generated for each optimization iteration. Here, we introduce a fast MRF simulator to simulate aliased images from actual scan scenarios including undersampling and system imperfections, which substantially reduces computational time and allows for direct error estimation and efficient sequence optimization. By constraining the total number of tissues present in a brain phantom, MRF signals from highly undersampled scans can be simulated as the product of the spatial response functions based on sampling patterns and sequence-dependent temporal functions. During optimization, the spatial response function is independent of sequence design and does not need to be recalculated. We evaluate the performance and computational speed of the proposed approach by simulations and in vivo experiments. We also demonstrate the power of applying the simulator in MRF sequence optimization. The simulation results from the proposed method closely approximate the signals and MRF maps from in vivo scans, with 158 times shorter processing time than the conventional simulation method using Non-uniform Fourier transform. Incorporating the proposed simulator in the MRF optimization framework makes direct estimation of undersampling errors during the optimization process feasible, and provide optimized MRF sequences that are robust against undersampling factors and system inhomogeneity.

eess.IV↗

Prospects of Quantum Computing for Molecular Sciences

Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals and materials of economic value. Although some problems in this field are adequately addressed by classical mechanics, many require an explicit quantum mechanical description. Such quantum problems represented by exponentially large wave function should naturally benefit from quantum computation on a number of logical qubits that scales only linearly with system size. In this perspective, we focus on the potential of quantum computing for solving relevant problems in the molecular sciences -- molecular physics, chemistry, biochemistry, and materials science.

quant-ph↗

Distributed Quantum Computing with QMPI

Practical applications of quantum computers require millions of physical qubits and it will be challenging for individual quantum processors to reach such qubit numbers. It is therefore timely to investigate the resource requirements of quantum algorithms in a distributed setting, where multiple quantum processors are interconnected by a coherent network. We introduce an extension of the Message Passing Interface (MPI) to enable high-performance implementations of distributed quantum algorithms. In turn, these implementations can be used for testing, debugging, and resource estimation. In addition to a prototype implementation of quantum MPI, we present a performance model for distributed quantum computing, SENDQ. The model is inspired by the classical LogP model, making it useful to inform algorithmic decisions when programming distributed quantum computers. Specifically, we consider several optimizations of two quantum algorithms for problems in physics and chemistry, and we detail their effects on performance in the SENDQ model.

quant-ph↗

Quantum computing enhanced computational catalysis

The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change computational chemistry and materials science, areas in which strong electron correlations present severe hurdles for traditional electronic structure methods. Here, we present a state-of-the-art analysis of accurate energy measurements on a quantum computer for computational catalysis, using improved quantum algorithms with more than an order of magnitude improvement over the best previous algorithms. As a prototypical example of local catalytic chemical reactivity we consider the case of a ruthenium catalyst that can bind, activate, and transform carbon dioxide to the high-value chemical methanol. We aim at accurate resource estimates for the quantum computing steps required for assessing the electronic energy of key intermediates and transition states of its catalytic cycle. In particular, we present new quantum algorithms for double-factorized representations of the four-index integrals that can significantly reduce the computational cost over previous algorithms, and we discuss the challenges of increasing active space sizes to accurately deal with dynamical correlations. We address the requirements for future quantum hardware in order to make a universal quantum computer a successful and reliable tool for quantum computing enhanced computational materials science and chemistry, and identify open questions for further research.

quant-ph↗

Assertion-Based Optimization of Quantum Programs

Quantum computers promise to perform certain computations exponentially faster than any classical device. Precise control over their physical implementation and proper shielding from unwanted interactions with the environment become more difficult as the space/time volume of the computation grows. Code optimization is thus crucial in order to reduce resource requirements to the greatest extent possible. Besides manual optimization, previous work has adapted classical methods such as constant-folding and common subexpression elimination to the quantum domain. However, such classically-inspired methods fail to exploit certain optimization opportunities across subroutine boundaries, limiting the effectiveness of software reuse. To address this insufficiency, we introduce an optimization methodology which employs annotations that describe how subsystems are entangled in order to exploit these optimization opportunities. We formalize our approach, prove its correctness, and present benchmarks: Without any prior manual optimization, our methodology is able to reduce, e.g., the qubit requirements of a 64-bit floating-point subroutine by $34\times$.

quant-ph↗

Efficient Quantum Walk Circuits for Metropolis-Hastings Algorithm

We present a detailed circuit implementation of Szegedy's quantization of the Metropolis-Hastings walk. This quantum walk is usually defined with respect to an oracle. We find that a direct implementation of this oracle requires costly arithmetic operations and thus reformulate the quantum walk in a way that circumvents the implementation of that specific oracle and which closely follows the classical Metropolis-Hastings walk. We also present heuristic quantum algorithms that use the quantum walk in the context of discrete optimization problems and numerically study their performances. Our numerical results indicate polynomial quantum speedups in heuristic settings.

quant-ph↗

Topological Thouless Pumping of Ultracold Fermions

A gas of electrons in a one-dimensional periodic potential can be transported even in the absence of a voltage bias if the potential is modulated slowly and periodically in time. Remarkably, the transferred charge per cycle is only sensitive to the topology of the path in parameter space. Although this so-called Thouless charge pump has first been proposed more than thirty years ago, it has not yet been realized. Here we report the first demonstration of topological Thouless pumping using ultracold atoms in a dynamically controlled optical superlattice. We observe a shift of the atomic cloud as a result of pumping and extract the topological invariance of the pumping process from this shift. We demonstrate the topological nature of the Thouless pump by varying the topology of the pumping path and verify that the topological pump indeed works in the quantum region by varying speed and temperature.

cond-mat.quant-gas↗

Evaluation of synthetic and experimental training data in supervised machine learning applied to charge state detection of quantum dots

Automated tuning of gate-defined quantum dots is a requirement for large scale semiconductor based qubit initialisation. An essential step of these tuning procedures is charge state detection based on charge stability diagrams. Using supervised machine learning to perform this task requires a large dataset for models to train on. In order to avoid hand labelling experimental data, synthetic data has been explored as an alternative. While providing a significant increase in the size of the training dataset compared to using experimental data, using synthetic data means that classifiers are trained on data sourced from a different distribution than the experimental data that is part of the tuning process. Here we evaluate the prediction accuracy of a range of machine learning models trained on simulated and experimental data and their ability to generalise to experimental charge stability diagrams in two dimensional electron gas and nanowire devices. We find that classifiers perform best on either purely experimental or a combination of synthetic and experimental training data, and that adding common experimental noise signatures to the synthetic data does not dramatically improve the classification accuracy. These results suggest that experimental training data as well as realistic quantum dot simulations and noise models are essential in charge state detection using supervised machine learning.

cond-mat.mes-hall↗

Band bending profile and band offset extraction at semiconductor-metal interfaces

The band alignment of semiconductor-metal interfaces plays a vital role in modern electronics, but remains difficult to predict theoretically and measure experimentally. For interfaces with strong band bending a main difficulty originates from the in-built potentials which lead to broadened and shifted band spectra in spectroscopy measurements. In this work we present a method to resolve the band alignment of buried semiconductor-metal interfaces using core level photoemission spectroscopy and self-consistent electronic structure simulations. As a proof of principle we apply the method to a clean in-situ grown InAs(100)/Al interface, a system with a strong in-built band bending. Due to the high signal-to-noise ratio of the core level spectra the proposed methodology can be used on previously inaccessible semiconductor-metal interfaces and support targeted design of novel hybrid devices and form the foundation for a interface parameter database for specified synthesis processes of semiconductor-metal systems.

cond-mat.mtrl-sci↗

Uncertain fate of fair sampling in quantum annealing

Recently, it was demonstrated both theoretically and experimentally on the D-Wave quantum annealer that transverse-field quantum annealing does not find all ground states with equal probability. In particular, it was proposed that more complex driver Hamiltonians beyond transverse fields might mitigate this shortcoming. Here, we investigate the mechanisms of (un)fair sampling in quantum annealing. While higher-order terms can improve the sampling for selected small problems, we present multiple counterexamples where driver Hamiltonians that go beyond transverse fields do not remove the sampling bias. Using perturbation theory we explain why this is the case. In addition, we present large-scale quantum Monte Carlo simulations for spin glasses with known degeneracy in two space dimensions and demonstrate that the fair-sampling performance of quadratic driver terms is comparable to standard transverse-field drivers. Our results suggest that quantum annealing machines are not well suited for sampling applications, unless post-processing techniques to improve the sampling are applied.

quant-ph↗

Understanding repulsively mediated superconductivity of correlated electrons via massively parallel DMRG

The so-called minimal models of unconventional superconductivity are lattice models of interacting electrons derived from materials in which electron pairing arises from purely repulsive interactions. Showing unambiguously that a minimal model actually can have a superconducting ground state remains a challenge at nonperturbative interactions. We make a significant step in this direction by computing ground states of the 2D \mbox{U-V} Hubbard model - the minimal model of the quasi-1D superconductors - by parallelized DMRG, which allows for systematic control of any bias and that is sign-problem-free. Using distributed-memory supercomputers and leveraging the advantages of the \mbox{U-V} model, we can treat unprecedented sizes of 2D strips and extrapolate their spin gap both to zero approximation error and the thermodynamic limit. Our results for the spin gap are shown to be compatible with a spin excitation spectrum that is either fully gapped or has zeros only in discrete points, and conversely that a Fermi liquid or magnetically ordered ground state is incompatible with them. Coupled with the enhancement to short-range correlations that we find exclusively in the $d_{xy}$ pairing-channel, this allows us to build an indirect case for the ground state of this model having superconducting order in the full 2D limit, and ruling out the other main possible phases, magnetic orders and Fermi liquids.

cond-mat.str-el↗

Spin-Orbit Protection of Induced Superconductivity in Majorana Nanowires

Spin-orbit interaction (SOI) plays a key role in creating Majorana zero modes in semiconductor nanowires proximity coupled to a superconductor. We track the evolution of the induced superconducting gap in InSb nanowires coupled to a NbTiN superconductor in a large range of magnetic field strengths and orientations. Based on realistic simulations of our devices, we reveal SOI with a strength of 0.15-0.35 eV$\require{mediawiki-texvc}Å$. Our approach identifies the direction of the spin-orbit field, which is strongly affected by the superconductor geometry and electrostatic gates.

cond-mat.mes-hall↗

Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers

Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure problems to optimized quantum gate sequences executed on physical hardware, without requiring specialized quantum computing knowledge. To this end, we present a quantum chemistry library, under the open-source MIT license, that implements and enables straightforward use of state-of-art quantum simulation algorithms. The library is implemented in Q#, a language designed to express quantum algorithms at scale, and interfaces with NWChem, a leading electronic structure package. We define a standardized schema for this interface, Broombridge, that describes second-quantized Hamiltonians, along with metadata required for effective quantum simulation, such as trial wavefunction ansatzes. This schema is generated for arbitrary molecules by NWChem, conveniently accessible, for instance, through Docker containers and a recently developed web interface EMSL Arrows. We illustrate use of the library with various examples, including ground- and excited-state calculations for LiH, H$_{10}$, and C$_{20}$ with an active-space simplification, and automatically obtain resource estimates for classically intractable examples.

quant-ph↗

Quantum Language Processing

We present a representation for linguistic structure that we call a Fock-space representation, which allows us to embed problems in language processing into small quantum devices. We further develop a formalism for understanding both classical as well as quantum linguistic problems and phrase them both as a Harmony optimization problem that can be solved on a quantum computer which we show is related to classifying vectors using quantum Boltzmann machines. We further provide a new training method for learning quantum Harmony operators that describe a language. This also provides a new algorithm for training quantum Boltzmann machines that requires no approximations and works in the presence of hidden units. We additionally show that quantum language processing is BQP-complete, meaning that it is polynomially equivalent to the circuit model of quantum computing which implies that quantum language models are richer than classical models unless BPP=BQP. It also implies that, under certain circumstances, quantum Boltzmann machines are more expressive than classical Boltzmann machines. Finally, we examine the performance of our approach numerically for the case of classical harmonic grammars and find that the method is capable of rapidly parsing even non-trivial grammars. This suggests that the work may have value as a quantum inspired algorithm beyond its initial motivation as a new quantum algorithm.

quant-ph↗

Updated Core Libraries of the ALPS Project

The open source ALPS (Algorithms and Libraries for Physics Simulations) project provides a collection of physics libraries and applications, with a focus on simulations of lattice models and strongly correlated electron systems. The libraries provide a convenient set of well-documented and reusable components for developing condensed matter physics simulation codes, and the applications strive to make commonly used and proven computational algorithms available to a non-expert community. In this paper we present an update of the core ALPS libraries. We present in particular new Monte Carlo libraries and new Green's function libraries.

physics.comp-ph↗

Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations

Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we extend the existing methodology of creating Wannier tight-binding models from first-principles calculations by introducing the symmetrization post-processing step, which enables the production of Wannier-like models that respect the symmetries of the considered crystal. Furthermore, we implement automatic workflows, which allow for producing a large number of tight-binding models for large classes of chemically and structurally similar compounds, or materials subject to external influence such as strain. As a particular illustration, these workflows are applied to strained III-V semiconductor materials. These results can be used for further study of topological phase transitions in III-V quantum wells.

cond-mat.mtrl-sci↗

Quantum Algorithm for Spectral Measurement with Lower Gate Count

We present two techniques that can greatly reduce the number of gates required to realize an energy measurement, with application to ground state preparation in quantum simulations. The first technique realizes that to prepare the ground state of some Hamiltonian, it is not necessary to implement the time-evolution operator: any unitary operator which is a function of the Hamiltonian will do. We propose one such unitary operator which can be implemented exactly, circumventing any Taylor or Trotter approximation errors. The second technique is tailored to lattice models, and is targeted at reducing the use of generic single-qubit rotations, which are very expensive to produce by standard fault tolerant techniques. In particular, the number of generic single-qubit rotations used by our method scales with the number of parameters in the Hamiltonian, which contrasts with a growth proportional to the lattice size required by other techniques.

quant-ph↗

Advantages of a modular high-level quantum programming framework

We review some of the features of the ProjectQ software framework and quantify their impact on the resulting circuits. The concise high-level language facilitates implementing even complex algorithms in a very time-efficient manner while, at the same time, providing the compiler with additional information for optimization through code annotation - so-called meta-instructions. We investigate the impact of these annotations for the example of Shor's algorithm in terms of logical gate counts. Furthermore, we analyze the effect of different intermediate gate sets for optimization and how the dimensions of the resulting circuit depend on a smart choice thereof. Finally, we demonstrate the benefits of a modular compilation framework by implementing mapping procedures for one- and two-dimensional nearest neighbor architectures which we then compare in terms of overhead for different problem sizes.

quant-ph↗