arXiv subjects
Publications and source records attributed to Markus Holzmann.
For a family of self-adjoint Dirac operators $-i c (α\cdot \nabla) + \frac{c^2}{2}$ subject to generalized MIT bag boundary conditions on domains in $\mathbb R^3$ it is shown that the nonrelativistic limit in the norm resolvent sense is the Dirichlet Laplacian. This allows to transfer spectral geometry results for Dirichlet Laplacians to Dirac operators for large $c$.
We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5-90 GPa pressures using Quantum Monte Carlo methods and Many-Body Perturbation Theory. In this range, the system changes from a wide gap molecular insulator to a semiconductor, altering the nature of the excitations from localized to delocalized. Computed gaps and spectra agree with experiments, proving the ability to predict accurately band gaps of many-body systems in presence of nuclear quantum and thermal effects.
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data. rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange-correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principle PIMC and DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions.
In this paper we study the self-adjointness and spectral properties of two-dimensional Dirac operators with electrostatic, Lorentz scalar, and anomalous magnetic $δ$-shell interactions with constant weights that are supported on a smooth unbounded curve that is straight outside a compact set and whose ends are rays that are not parallel to each other. For all possible combinations of interaction strengths we describe the self-adjoint realizations and compute their essential spectra. Moreover, we prove in different situations the existence of geometrically induced discrete eigenvalues.
Quantum Monte Carlo (QMC) can play a very important role in generating accurate data needed for constructing potential energy surfaces. We argue that QMC has advantages in terms of a smaller systematic bias and an ability to cover phase space more completely. The stochastic noise can ease the training of the machine learning model. We discuss how stochastic errors affect the generation of effective models by analyzing the errors within a linear least squares procedure, finding that there is an advantage to having many relatively imprecise data points for constructing models. We then analyze the effect of noise on a model of many-body silicon finding that noise in some situations improves the resulting model. We then study the effect of QMC noise on two machine learning models of dense hydrogen used in a recent study of its phase diagram. The noise enable us to estimate the errors in the model. We conclude with a discussion of future research problems.
This paper is devoted to the analysis of the single layer boundary integral operator $\mathcal{C}_z$ for the Dirac equation in the two- and three-dimensional situation. The map $\mathcal{C}_z$ is the strongly singular integral operator having the integral kernel of the resolvent of the free Dirac operator $A_0$ and $z$ belongs to the resolvent set of $A_0$. In the case of smooth boundaries fine mapping properties and a decomposition of $\mathcal{C}_z$ in a 'positive' and 'negative' part are analyzed. The obtained results can be applied in the treatment of Dirac operators with singular electrostatic, Lorentz scalar, and anomalous magnetic interactions that are combined in a critical way.
In this article we develop a systematic approach to treat Dirac operators $A_{η, τ, λ}$ with singular electrostatic, Lorentz scalar, and anomalous magnetic interactions of strengths $η, τ, λ\in \mathbb{R}$, respectively, supported on points in $\mathbb{R}$, curves in $\mathbb{R}^2$, and surfaces in $\mathbb{R}^3$ that is based on boundary triples and their associated Weyl functions. First, we discuss the one-dimensional case which also serves as a motivation for the multidimensional setting. Afterwards, in the two and three-dimensional situation we construct quasi, generalized, and ordinary boundary triples and their Weyl functions, and provide a detailed characterization of the associated Sobolev spaces, trace theorems, and the mapping properties of integral operators which play an important role in the analysis of $A_{η, τ, λ}$. We make a substantial step towards more rough interaction supports $Σ$ and consider general compact Lipschitz hypersurfaces. We derive conditions for the interaction strengths such that the operators $A_{η, τ, λ}$ are self-adjoint, obtain a Krein-type resolvent formula, and characterize the essential and discrete spectrum. These conditions include purely Lorentz scalar and purely non-critical anomalous magnetic interactions as well as the confinement case, the latter having an important application in the mathematical description of graphene. Using a certain ordinary boundary triple, we show the self-adjointness of $A_{η, τ, λ}$ for arbitrary combinations of the interaction strengths (including critical ones) under the condition that $Σ$ is $C^{\infty}$-smooth and derive its spectral properties. In particular, in the critical case, a loss of Sobolev regularity in the operator domain and a possible additional point of the essential spectrum are observed.
We consider the one-parametric family of self-adjoint realizations of the two-dimensional massive Dirac operator with a Lorentz scalar $δ$-shell interaction of strength $τ\in\mathbb{R}\setminus\{-2,0,2\}$ supported on a broken line of opening angle $2ω$ with $ω\in(0,\fracπ{2})$. The essential spectrum of any such self-adjoint realization is symmetric with respect to the origin with a gap around zero whose size depends on the mass and, for $τ< 0$, also on the strength of the interaction, but does not depend on $ω$. As the main result, we prove that for any $N\in\mathbb{N}$ and strength $τ\in(-\infty,0)\setminus\{-2\}$ the discrete spectrum of any such self-adjoint realization has at least $N$ discrete eigenvalues, with multiplicities taken into account, in the gap of the essential spectrum provided that $ω$ is sufficiently small. Moreover, we obtain an explicit estimate on $ω$ sufficient for this property to hold. For $τ\in(0,\infty)\setminus\{2\}$, the discrete spectrum consists of at most one simple eigenvalue.
We design a neural network Ansatz for variationally finding the ground-state wave function of the Homogeneous Electron Gas, a fundamental model in the physics of extended systems of interacting fermions. We study the spin-polarised and paramagnetic phases with 7, 14 and 19 electrons over a broad range of densities from $r_s=1$ to $r_s=100$, obtaining similar or higher accuracy compared to a state-of-the-art iterative backflow baseline even in the challenging regime of very strong correlation. Our work extends previous applications of neural network Ansätze to molecular systems with methods for handling periodic boundary conditions, and makes two notable changes to improve performance: splitting the pairwise streams by spin alignment and generating backflow coordinates for the orbitals from the network. We illustrate the advantage of our high quality wave functions in computing the reduced single particle density matrix. This contribution establishes neural network models as flexible and high precision Ansätze for periodic electronic systems, an important step towards applications to crystalline solids.
We discuss the methodology of quantum Monte Carlo calculations of the effective mass based on the static self energy, $Σ(k,0)$. We then use variational Monte Carlo calculations of $Σ(k,0)$ of the homogeneous electron gas at various densities to obtain results very close to perturbative $G_0 W_0$ calculations for values of the density parameter $1 \le r_s \le 10$. The obtained values for the effective mass are close to diagrammatic Monte Carlo results and disagree with previous quantum Monte Carlo calculations based on a heuristic mapping of excitation energies to those of an ideal gas.
In this paper we study the spectrum of self-adjoint Schrödinger operators in $L^2(\mathbb{R}^2)$ with a new type of transmission conditions along a smooth closed curve $Σ\subseteq \mathbb{R}^2$. Although these $\textit{oblique}$ transmission conditions are formally similar to $δ'$-conditions on $Σ$ (instead of the normal derivative here the Wirtinger derivative is used) the spectral properties are significantly different: it turns out that for attractive interaction strengths the discrete spectrum is always unbounded from below. Besides this unexpected spectral effect we also identify the essential spectrum, and we prove a Krein-type resolvent formula and a Birman-Schwinger principle. Furthermore, we show that these Schrödinger operators with oblique transmission conditions arise naturally as non-relativistic limits of Dirac operators with electrostatic and Lorentz scalar $δ$-interactions justifying their usage as models in quantum mechanics.
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we find two new stable phases both with molecular centers in the Fmmm-4 structure, separated by a molecular orientation transition with temperature. The high temperature isotropic Fmmm-4 phase has a reentrant melting line with a maximum at higher temperature (1450K at 150GPa) than previously estimated and crosses the liquid-liquid transition line around 1200K and 200GPa.
In this paper the two-dimensional Dirac operator with a general hermitian $δ$-shell interaction supported on a straight line is introduced as a self-adjoint operator and its spectral properties are investigated in detail. In particular, it is demonstrated that the singularly continuous spectrum is always empty and that by switching a certain $δ$-shell interaction on, it is possible to generate an eigenvalue in the gap of the spectrum of the free operator or to partially or even fully close the gap. This suggests that the studied operators may serve as interesting continuum toy-models for Dirac materials. Finally, approximations by Dirac operators with regular potentials are presented.
We derive a number of spectral results for Dirac operators in geometrically nontrivial regions in $\mathbb{R}^2$ and $\mathbb{R}^3$ of tube or layer shapes with a zigzag type boundary using the corresponding properties of the Dirichlet Laplacian.
The Logarithmic Linear Relaxation (LLR) algorithm is an efficient method for computing densities of states for systems with a continuous spectrum. A key feature of this method is exponential error reduction, which allows us to evaluate the density of states of a system over hundreds of thousands of orders of magnitude with a fixed level of relative accuracy. As a consequence of exponential error reduction, the LLR method provides a robust alternative to traditional Monte Carlo calculations in cases in which states suppressed by the Boltzmann weight play nevertheless a relevant role, e.g., as transition regions between dominant configuration sets. After reviewing the algorithm, we will show an application in U(1) Lattice Gauge Theory that has enabled us to obtain the most accurate estimate of the critical coupling with modest computational resources, defeating exponential tunneling times between metastable vacua. As a further showcase, we will then present an application of the LLR method to the decorrelation of the topological charge in SU(3) Lattice Gauge Theory near the continuum limit. Finally, we will review in general applications of the LLR algorithm to systems affected by a strong sign problem and discuss the case of the Bose gas at finite chemical potential.
We consider the self-adjoint Landau Hamiltonian $H_0$ in $L^2(\mathbb{R}^2)$ whose spectrum consists of infinitely degenerate eigenvalues $Λ_q$, $q \in \mathbb{Z}_+$, and the perturbed operator $H_\upsilon = H_0 + \upsilonδ_Γ$, where $Γ\subset \mathbb{R}^2$ is a regular Jordan $C^{1,1}$-curve, and $\upsilon \in L^p(Γ;\mathbb{R})$, $p>1$, has a constant sign. We investigate ${\rm Ker}(H_\upsilon -Λ_q)$, $q \in \mathbb{Z}_+$, and show that generically $$0 \leq {\rm dim \, Ker}(H_\upsilon -Λ_q) - {\rm dim \, Ker}(T_q(\upsilon δ_Γ)) < \infty,$$ where $T_q(\upsilon δ_Γ) = p_q (\upsilon δ_Γ)p_q$, is an operator of Berezin-Toeplitz type, acting in $p_q L^2(\mathbb{R}^2)$, and $p_q$ is the orthogonal projection on ${\rm Ker}\,(H_0 -Λ_q)$. If $\upsilon \neq 0$ and $q = 0$, we prove that ${\rm Ker}\,(T_0(\upsilon δ_Γ)) = \{0\}$. If $q \geq 1$, and $Γ= \mathcal{C}_r$ is a circle of radius $r$, we show that ${\rm dim \, Ker} (T_q(δ_{\mathcal{C}_r})) \leq q$, and the set of $r \in (0,\infty)$ for which ${\rm dim \, Ker}(T_q(δ_{\mathcal{C}_r})) \geq 1$, is infinite and discrete.
The quantum harmonic oscillator is the fundamental building block to compute thermal properties of virtually any dielectric crystal at low temperatures in terms of phonons, extended further to cases with anharmonic couplings, or even disordered solids. In general, Path Integral Monte Carlo (PIMC) or Molecular Dynamics (PIMD) methods are powerful tools to determine stochastically thermodynamic quantities without systematic bias, not relying on perturbative schemes. Addressing transport properties, for instance calculating thermal conductivity from PIMC, however, is substantially more difficult. Although correlation functions of current operators can be determined by PIMC from analytic continuation on the imaginary-time axis, Bayesian methods are usually employed for the numerical inversion back to real-time response functions. This task not only strongly relies on the accuracy of the PIMC data, but also introduces noticeable dependence on the model used for the inversion. Here, we address both difficulties with care. In particular, we first devise improved estimators for current correlations which substantially reduce the variance of the PIMC data. Next, we provide a neat statistical approach to the inversion problem, blending into a fresh workflow the classical stochastic maximum entropy method together with recent notions borrowed from statistical learning theory. We test our ideas on a single harmonic oscillator and a collection of oscillators with a continuous distribution of frequencies, and provide indications of the performance of our method in the case of a particle in a double well potential. This work establishes solid grounds for an unbiased, fully quantum mechanical calculation of transport properties in solids.
In this note the two dimensional Dirac operator $A_η$ with an electrostatic $δ$-shell interaction of strength $η\in\mathbb R$ supported on a straight line is studied. We observe a spectral transition in the sense that for the critical interaction strengths $η=\pm 2$ the continuous spectrum of $A_η$ inside the spectral gap of the free Dirac operator $A_0$ collapses abruptly to a single point.