arXiv subjects

Johann Ostmeyer

Publications and source records attributed to Johann Ostmeyer.

At least 37 records · Page 2Linked to original sources

arXiv2024

First-principle quantum Monte-Carlo study of charge carrier mobility in organic molecular semiconductors

We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of phonons and either a single or multiple charge carriers without any tunable parameters. We introduce a number of algorithmic improvements, including efficient Metropolis updates for phonon fields based on analytic insights, which lead to negligible autocorrelation times and allow to reach sub-permille precisions at small computational cost of $O(1)$ CPU-hour. Our simulations produce charge mobility estimates that are in good agreement with experiment and that also justify the phenomenological Transient Localisation approach.

cond-mat.mtrl-sci↗

arXiv2024

Reducing the Sign Problem with simple Contour Deformation

We apply constant imaginary offsets to the path integral for a reduction of the sign problem in the Hubbard model. These simple transformations enhance the quality of results from HMC calculations without compromising the speed of the algorithm. This method enables us to efficiently calculate systems that are otherwise inaccessible due to a severe sign problem. To support this claim, we present observables of the C20 and C60 fullerenes. Furthermore, we demonstrate that at a certain offset, the sign problem is completely lifted in the limit of large chemical potential.

cond-mat.str-el↗

arXiv2024

Single Particle Spectrum of Doped $\mathrm{C}_{20}\mathrm{H}_{12}$-Perylene

We present a Hamiltonian Monte Carlo study of doped perylene $\mathrm{C}_{20}\mathrm{H}_{12}$ described with the Hubbard model. Doped perylene can be used for organic light-emitting diodes (OLEDs) or as acceptor material in organic solar cells. Therefore, central to this study is a scan over charge chemical potential. A variational basis of operators allows for the extraction of the single-particle spectrum through a mostly automatic fitting procedure. Finite chemical potential simulations suffer from a sign problem which we ameliorate through contour deformation. The on-site interaction is kept at $U/κ= 2$. Discretization effects are handled through a continuum limit extrapolation. Our first-principles calculation shows significant deviation from non-interacting results especially at large chemical potentials.

cond-mat.str-el↗

arXiv2024

An Effective Theory for Graphene Nanoribbons with Junctions

Graphene nanoribbons are a promising candidate for fault-tolerant quantum electronics. In this scenario, qubits are realised by localised states that can emerge on junctions in hybrid ribbons formed by two armchair nanoribbons of different widths. We derive an effective theory based on a tight-binding ansatz for the description of hybrid nanoribbons and use it to make accurate predictions of the energy gap and nature of the localisation in various hybrid nanoribbon geometries. We use quantum Monte Carlo simulations to demonstrate that the effective theory remains applicable in the presence of Hubbard interactions. We discover, in addition to the well known localisations on junctions, which we call `Fuji', a new type of `Kilimanjaro' localisation smeared out over a segment of the hybrid ribbon. We show that Fuji localisations in hybrids of width $N$ and $N+2$ armchair nanoribbons occur around symmetric junctions if and only if $N\pmod3=1$, while edge-aligned junctions never support strong localisation. This behaviour cannot be explained relying purely on the topological $Z_2$ invariant, which has been believed the origin of the localisations to date.

cond-mat.mes-hall↗

arXiv2024

Synthetic images aid the recognition of human-made art forgeries

Previous research has shown that Artificial Intelligence is capable of distinguishing between authentic paintings by a given artist and human-made forgeries with remarkable accuracy, provided sufficient training. However, with the limited amount of existing known forgeries, augmentation methods for forgery detection are highly desirable. In this work, we examine the potential of incorporating synthetic artworks into training datasets to enhance the performance of forgery detection. Our investigation focuses on paintings by Vincent van Gogh, for which we release the first dataset specialized for forgery detection. To reinforce our results, we conduct the same analyses on the artists Amedeo Modigliani and Raphael. We train a classifier to distinguish original artworks from forgeries. For this, we use human-made forgeries and imitations in the style of well-known artists and augment our training sets with images in a similar style generated by Stable Diffusion and StyleGAN. We find that the additional synthetic forgeries consistently improve the detection of human-made forgeries. In addition, we find that, in line with previous research, the inclusion of synthetic forgeries in the training also enables the detection of AI-generated forgeries, especially if created using a similar generator.

cs.CV↗

arXiv2023

Testing the $\mathrm{SU}(2)$ lattice Hamiltonian built from $S_3$ partitionings

We test a possible digitization of $\mathrm{SU}(2)$ lattice gauge theories based on partitionings of the sphere $S_3$. In our construction the link operators are unitary and diagonal, with eigenvalues determined by the vertices of the partitioning. The canonical momenta are finite difference operators approximating the Lie derivatives on the manifold. In this formalism we implement the standard Wilson Hamiltonian. We show results for a 2-site Schwinger-type model in 1D and a single-plaquette system in 2D. Our calculations are performed on a classical computer, though in principle they can be implemented also on a quantum device.

hep-lat↗

arXiv2023

Simple Ways to improve Discrete Time Evolution

Suzuki-Trotter decompositions of exponential operators like $\exp(Ht)$ are required in almost every branch of numerical physics. Often the exponent under consideration has to be split into more than two operators, for instance as local gates on quantum computers. In this work, we demonstrate how highly optimised schemes originally derived for exactly two operators can be applied to such generic Suzuki-Trotter decompositions. After this first trick, we explain what makes an efficient decomposition and how to choose from the large variety available. Furthermore we demonstrate that many problems for which a Suzuki-Trotter decomposition might appear to be the canonical ansatz, are better approached with different methods like Taylor or Chebyshev expansions. In particular, we derive an efficient and numerically stable method to implement truncated polynomial expansions based on a linear factorisation using their complex zeros.

quant-ph↗

arXiv2023

Canonical Momenta in Digitized SU(2) Lattice Gauge Theory: Definition and Free Theory

Hamiltonian simulations of quantum systems require a finite-dimensional representation of the operators acting on the Hilbert space H. Here we give a prescription for gauge links and canonical momenta of an SU(2) gauge theory, such that the matrix representation of the former is diagonal in H. This is achieved by discretising the sphere $S_3$ isomorphic to SU(2) and the corresponding directional derivatives. We show that the fundamental commutation relations are fulfilled up to discretisation artefacts. Moreover, we directly construct the Casimir operator corresponding to the Laplace-Beltrami operator on $S_3$ and show that the spectrum of the free theory is reproduced again up to discretisation effects. Qualitatively, these results do not depend on the specific discretisation of SU(2), but the actual convergence rates do.

hep-lat↗

arXiv2023

Fermionic Sign Problem Minimization by Constant Path Integral Contour Shifts

The path integral formulation of quantum mechanical problems including fermions is often affected by a severe numerical sign problem. We show how such a sign problem can be alleviated by a judiciously chosen constant imaginary offset to the path integral. Such integration contour deformations introduce no additional computational cost to the Hybrid Monte Carlo algorithm, while its effective sample size is greatly increased. This makes otherwise unviable simulations efficient for a wide range of parameters. Applying our method to the Hubbard model, we find that the sign problem is significantly reduced. Furthermore, we prove that it vanishes completely for large chemical potentials, a regime where the sign problem is expected to be particularly severe without imaginary offsets. In addition to a numerical analysis of such optimized contour shifts, we analytically compute the shifts corresponding to the leading and next-to-leading order corrections to the action. We find that such simple approximations, free of significant computational cost, suffice in many cases.

cond-mat.str-el↗

arXiv2023

Optimised Trotter Decompositions for Classical and Quantum Computing

Suzuki-Trotter decompositions of exponential operators like $\exp(Ht)$ are required in almost every branch of numerical physics. Often the exponent under consideration has to be split into more than two operators $H=\sum_k A_k$, for instance as local gates on quantum computers. We demonstrate how highly optimised schemes originally derived for exactly two operators $A_{1,2}$ can be applied to such generic Suzuki-Trotter decompositions, providing a formal proof of correctness as well as numerical evidence of efficiency. A comprehensive review of existing symmetric decomposition schemes up to order $n\le4$ is presented and complemented by a number of novel schemes, including both real and complex coefficients. We derive the theoretically most efficient unitary and non-unitary 4th order decompositions. The list is augmented by several exceptionally efficient schemes of higher order $n\le8$. Furthermore we show how Taylor expansions can be used on classical devices to reach machine precision at a computational effort at which state of the art Trotterization schemes do not surpass a relative precision of $10^{-4}$. Finally, a short and easily understandable summary explains how to choose the optimal decomposition in any given scenario.

quant-ph↗

arXiv2022

Digitizing SU(2) Gauge Fields and What to Look Out for When Doing So

With the long term perspective of using quantum computers and tensor networks for lattice gauge theory simulations, an efficient method of digitizing gauge group elements is needed. We thus present our results for a handful of discretization approaches for the non-trivial example of SU(2), such as its finite subgroups, as well as different classes of finite subsets. We focus our attention on a freezing transition observed towards weak couplings. A generalized version of the Fibonacci spiral appears to be particularly efficient and close to optimal.

hep-lat↗

arXiv2022

Spectroscopy in the 2+1$d$ Thirring Model with $N=1$ Domain Wall Fermions

We employ the domain wall fermion (DWF) formulation of the Thirring model on a lattice in 2+1+1 dimensions and perform $N=1$ flavor Monte Carlo simulations. At a critical interaction strength the model features a spontaneous $\mathrm{U}(2)\rightarrow\mathrm{U}(1)\otimes \mathrm{U}(1)$ symmetry breaking; we analyse the induced spin-0 mesons, both Goldstone and non-Goldstone, as well as the correlator of the fermion quasiparticles, in both resulting phases. Crucially, we determine the anomalous dimension $η_ψ\approx 3$ at the critical point, in stark contrast with the Gross-Neveu model in 3$d$ and with results obtained with staggered fermions. Our numerical simulations are complemented by an analytical treatment of the free fermion correlator, which exhibits large early-time artifacts due to branch cuts in the propagator stemming from unbound interactions of the fermion with its heavy doublers. These artifacts are generalisable beyond the Thirring model, being an intrinsic property of DWF, or more generally Ginsparg-Wilson fermions.

hep-lat↗

arXiv2022

Defining Canonical Momenta for Discretised SU(2) Gauge Fields

In this proceeding contribution we discuss how to define canonical momenta for SU(N) lattice gauge theories in the Hamiltonian formalism in a basis where the gauge field operators are diagonal. For an explicit discretisation of SU(2) we construct the momenta and check the violation of the fundamental commutation relations.

hep-lat↗

arXiv2022

Stochastic and Tensor Network simulations of the Hubbard Model

The Hubbard model is an important tool to understand the electrical properties of various materials. More specifically, on the honeycomb lattice it is used to describe graphene predicting a quantum phase transition from a semimetal to a Mott insulating state. In this work two different numerical techniques are presented that have been employed for simulations of the Hubbard model: The Hybrid Monte Carlo algorithm on the one hand allowed us to simulate unprecedentedly large lattices, whereas Tensor Networks can be used to completely avoid the sign problem. Respective strengths and weaknesses of the methods are discussed.

cond-mat.str-el↗

arXiv2022

Real Time Simulations of Quantum Spin Chains: Density-of-States and Reweighting approaches

We put the Density-of-States (DoS) approach to Monte-Carlo (MC) simulations under a stress test by applying it to a physical problem with the worst possible sign problem: the real time evolution of a non-integrable quantum spin chain. Benchmarks against numerical exact diagonalisation and stochastic reweighting are presented. Both MC methods, the DoS approach and reweighting, allow for simulations of spin chains as long as $L=40$, far beyond exact diagonalisability, though only for short evolution times $t\lesssim 1$. We identify discontinuities of the density of states as one of the key problems in the MC simulations and propose to calculate some of the dominant contributions analytically, increasing the precision of our simulations by several orders of magnitude. Even after these improvements the density of states is found highly non-smooth and therefore the DoS approach cannot outperform reweighting. We prove this implication theoretically and provide numerical evidence, concluding that the DoS approach is not well suited for quantum real time simulations with discrete degrees of freedom.

cond-mat.stat-mech↗

arXiv2022

Mitigating the Hubbard Sign Problem with Complex-Valued Neural Networks

Monte Carlo simulations away from half-filling suffer from a sign problem that can be reduced by deforming the contour of integration. Such a transformation, which induces a Jacobian determinant in the Boltzmann weight, can be implemented using neural networks. This additional determinant cost for a generic neural network scales cubically with the volume, preventing large-scale simulations. We implement a new architecture, based on complex-valued affine coupling layers, which reduces this to linear scaling. We demonstrate the efficacy of this method by successfully applying it to systems of different size, the largest of which is intractable by other Monte Carlo methods due to its severe sign problem.

physics.comp-ph↗

arXiv2022

PLANETAMOS, A Physics Show Musical (Phyusical)

We present a physics show musical with live physics experiments and live performed songs with live orchestral accompaniment. The musical was first put on stage in German at the Physikalische Institut, University of Bonn, on the 24th of March, 2019. Here we present the original German script as well as an English translation, including a translation of the songs. We also give brief descriptions of all the experiments employed, with photos as well as how we present the experiments. The musical tells the story of a couple, Life and Death, nicknamed Vita and Mortis, who want to buy a planet where they can settle down and raise a family. They arrive at the store Planetamos, run by the manager Luna Callisto and the scientist Jupi Mercury. The latter two present to Vita and Mortis what is required for life on a planet, as well as all of the extra features for sale, to make it that very special place for their family. Through Vita and Mortis the audience learns about the physical requirements for life on a planet orbiting a star. The show involves 14 live physics experiments. The four actors sing 7 songs, which are to well-known tunes with new lyrics, in German. During the show the singers are accompanied by a small live orchestra, consisting of a flute, an oboe, a piano, a violin, a cello, a harp and percussion. The show was developed by the University of Bonn physics students, who have all been very active in the University of Bonn Physics Show (Physikshow der Universitaet Bonn) the past few years. To the best of our knowledge this is the first physics show musical with live experiments and live song and orchestra.

physics.pop-ph↗

arXiv2022

Digitising SU(2) Gauge Fields and the Freezing Transition

Efficient discretisations of gauge groups are crucial with the long term perspective of using tensor networks or quantum computers for lattice gauge theory simulations. For any Lie group other than U$(1)$, however, there is no class of asymptotically dense discrete subgroups. Therefore, discretisations limited to subgroups are bound to lead to a freezing of Monte Carlo simulations at weak couplings, necessitating alternative partitionings without a group structure. In this work we provide a comprehensive analysis of this freezing for all discrete subgroups of SU$(2)$ and different classes of asymptotically dense subsets. We find that an appropriate choice of the subset allows unfrozen simulations for arbitrary couplings, though one has to be careful with varying weights of unevenly distributed points. A generalised version of the Fibonacci spiral appears to be particularly efficient and close to optimal.

hep-lat↗