arXiv subjects

Henri Menke

Publications and source records attributed to Henri Menke.

18 recordsLinked to original sources

arXiv2026

Accurate Modeling of Rydberg Atoms and Their Interactions: Theory and Implementation in PairInteraction

Rydberg atoms provide a powerful platform for exploring strongly interacting quantum systems, both in free space and in structured electromagnetic environments, with growing applications in quantum technology. Accurately modeling their single-atom properties and mutual interactions is essential for interpreting experiments and designing new architectures. We present a unified theoretical framework for Rydberg atoms and their interactions based on multi-channel quantum defect theory (MQDT) and static electromagnetic Green's tensors. MQDT provides a precise description of Rydberg states of divalent atoms such as strontium and ytterbium, while the Green's tensor formalism provides a general and flexible approach for calculating interactions between two Rydberg atoms in arbitrary geometries, including modifications induced by nearby surfaces. We implement this framework in an updated version of the open-source PairInteraction software [Weber et al., J.~Phys.~B~50 (2017)]. The implementation leverages high-performance libraries and achieves speedups of one order of magnitude for pair-potential calculations compared to prior software. We demonstrate the capabilities of the framework through example applications to divalent atoms and show excellent agreement with experimental data for an exemplary Stark map of $^{174}$Yb. The modular software architecture enables the community to extend it further.

physics.atom-ph↗

arXiv2025

Coherent cellular dynamical mean-field theory: a real-space quantum embedding approach to disorder in strongly correlated electron systems

We formulate a quantum embedding algorithm in real-space for the simultaneous theoretical treatment of nonlocal electronic correlations and disorder, the coherent cellular dynamical mean-field theory (C-CDMFT). This algorithm combines the molecular coherent potential approximation with the cellular dynamical mean-field theory. After a pedagogical review of quantum embedding theories for disordered and interacting electron systems, and a detailed discussion of its work flow, we present first results from C-CDMFT for the half-filled two-dimensional Anderson-Hubbard model on a square lattice: (i) the analysis of its Mott metal-insulator transition as a function of disorder strength, and (ii) the impact of different types of disorder on its magnetic phase diagram. For the latter, by means of a ``disorder diagnostics'', we are able to precisely identify the contributions of different disorder configurations to the system's magnetic response.

cond-mat.str-el↗

arXiv2024

Rise and Fall of the Pseudogap in the Emery model: Insights for Cuprates

The pseudogap in high-temperature superconducting cuprates is an exotic state of matter, displaying emerging Fermi arcs and a momentum-selective suppression of states upon cooling. We show how these phenomena are originating in the three-band Emery model by performing cutting-edge dynamical vertex approximation calculations for its normal state. For the hole-doped parent compound our results demonstrate the formation of a pseudogap due to short-ranged commensurate antiferromagnetic fluctuations. At larger doping values, progressively, incommensurate correlations and a metallic regime appear. Our results are in qualitative agreement with the normal state of cuprates, and, hence, represent a crucial step towards the uniform description of their phase diagrams within a single theoretical framework.

cond-mat.str-el↗

arXiv2024

Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices

We propose three transition-metal adatom systems on SiC surfaces as a versatile platform to realize massless Dirac fermions and flat bands with strong electronic correlations. Using density functional theory combined with the constrained random phase approximation and dynamical mean-field theory, we investigate the electronic properties of Ti, V, and Cr adatoms. The triangular surface lattices exhibit narrow bandwidths and effective two-band Hubbard models near the Fermi level, originating from partially filled adatom d orbitals. For the undoped systems our calculations reveal two distinct Mott insulating ground states. While the V lattice is a paramagnetic textbook case with large local moments, the Cr lattice, in contrast, is on the edge of a phase transition toward a flat-band Fermi liquid. The Ti lattice realizes a heavy Dirac semimetal at zero doping.

cond-mat.str-el↗

arXiv2024

Engineering Rydberg-pair interactions in divalent atoms with hyperfine-split ionization thresholds

Quantum information processing with neutral atoms relies on Rydberg excitation for entanglement generation. While the use of heavy divalent or open-shell elements, such as strontium or ytterbium, has benefits due to their optically active core and a variety of possible qubit encodings, their Rydberg structure is generally complex. For some isotopes in particular, hyperfine interactions are relevant even for highly excited electronic states. We employ multi-channel quantum defect theory to infer the Rydberg structure of isotopes with non-zero nuclear spin and perform non-perturbative Rydberg-pair interaction calculations. We find that due to the high level density and sensitivities to external fields, experimental parameters must be precisely controlled. Specifically in ${}^{87}$Sr, we study an intrinsic F\"orster resonance, unique to divalent atoms with hyperfine-split thresholds, which simultaneously provides line stability with respect to external field fluctuations and enhanced long-range interactions. Additionally, we provide parameters for pair states that can be effectively described by single-channel Rydberg series. The explored pair states provide exciting opportunities for applications in the blockade regime as well as for more exotic long-range interactions such as largely flat, distance-independent potentials.

physics.atom-ph↗

arXiv2024

Neural-network-supported basis optimizer for the configuration interaction problem in quantum many-body clusters: Feasibility study and numerical proof

A deep-learning approach to optimize the selection of Slater determinants in configuration interaction calculations for condensed-matter quantum many-body systems is developed. We exemplify our algorithm on the discrete version of the single-impurity Anderson model with up to 299 bath sites. Employing a neural network classifier and active learning, our algorithm enhances computational efficiency by iteratively identifying the most relevant Slater determinants for the ground-state wavefunction. We benchmark our results against established methods and investigate the efficiency of our approach as compared to other basis truncation schemes. Our algorithm demonstrates a substantial improvement in the efficiency of determinant selection, yielding a more compact and computationally manageable basis without compromising accuracy. Given the straightforward application of our neural network-supported selection scheme to other model Hamiltonians of quantum many-body clusters, our algorithm can significantly advance selective configuration interaction calculations in the context of correlated condensed matter.

cond-mat.str-el↗

arXiv2024

Superconductivity and Mottness in Organic Charge Transfer Materials

The phase diagrams of quasi two-dimensional organic superconductors display a plethora of fundamental phenomena associated with strong electron correlations, such as unconventional superconductivity, metal-insulator transitions, frustrated magnetism and spin liquid behavior. We analyze a minimal model for these compounds, the Hubbard model on an anisotropic triangular lattice, using cutting-edge quantum embedding methods respecting the lattice symmetry. We demonstrate the existence of unconventional superconductivity by directly entering the symmetry-broken phase. We show that the crossover from the Fermi liquid metal to the Mott insulator is associated with the formation of a pseudogap. The predicted momentum-selective destruction of the Fermi surface into hot and cold regions provides motivation for further spectroscopic studies. Our results are in remarkable agreement with experimental phase diagrams of $\kappa$-BEDT organics.

cond-mat.str-el↗

arXiv2024

Mott transition and pseudogap of the square-lattice Hubbard model: results from center-focused cellular dynamical mean-field theory

The recently proposed center-focused post-processing procedure [Phys. Rev. Research 2, 033476 (2020)] of cellular dynamical mean-field theory suggests that central sites of large impurity clusters are closer to the exact solution of the Hubbard model than the edge sites. In this paper, we systematically investigate results in the spirit of this center-focused scheme for several cluster sizes up to $8\times 8$ in and out of particle-hole symmetry. First we analyze the metal-insulator crossovers and transitions of the half-filled Hubbard model on a simple square lattice. We find that the critical interaction of the crossover is reduced with increasing cluster sizes and the critical temperature abruptly drops for the $4\times 4$ cluster. Second, for this cluster size, we apply the center-focused scheme to a system with more realistic tight-binding parameters, investigating its pseudogap regime as a function of temperature and doping, where we find doping dependent metal-insulator crossovers, Lifshitz transitions and a strongly renormalized Fermi-liquid regime. Additionally to diagnosing the real space origin of the suppressed antinodal spectral weight in the pseudogap regime, we can infer hints towards underlying charge ordering tendencies.

cond-mat.str-el↗

arXiv2023

Single-particle spectra and magnetic susceptibility in the Emery model: a dynamical mean-field perspective

We investigate dynamical mean-field calculations of the three-band Emery model at the one- and two-particle level for material-realistic parameters of high-$T_c$ superconductors. Our study shows that even within dynamical mean-field theory, which accounts solely for temporal fluctuations, the intrinsic multi-orbital nature of the Emery model introduces effective non-local correlations. These correlations lead to a non-Curie-like temperature dependence of the magnetic susceptibility, consistent with nuclear magnetic resonance experiments in the pseudogap regime. By analyzing the temperature dependence of the uniform static spin susceptibility obtained by single-site and cluster dynamical mean-field theory, we find indications of emerging oxygen-copper singlet fluctuations, explicitly captured by the model. Despite correctly describing the hallmark of the pseudogap at the two-particle level, such as the drop in the Knight shift of nuclear magnetic resonance, dynamical mean-field theory fails to capture the spectral properties of the pseudogap.

cond-mat.str-el↗

arXiv2020

Stabilizing Even-Parity Chiral Superconductivity in Sr$_2$RuO$_4$

Strontium ruthenate (Sr$_2$RuO$_4$) has long been thought to host a spin-triplet chiral $p$-wave superconducting state. However, the singletlike response observed in recent spin-susceptibility measurements casts serious doubts on this pairing state. Together with the evidence for broken time-reversal symmetry and a jump in the shear modulus $c_{66}$ at the superconducting transition temperature, the available experiments point towards an even-parity chiral superconductor with $k_z(k_x\pm ik_y)$-like $E_g$ symmetry, which has consistently been dismissed based on the quasi-two-dimensional electronic structure of Sr$_2$RuO$_4$. Here, we show how the orbital degree of freedom can encode the two-component nature of the $E_g$ order parameter, allowing for a local orbital-antisymmetric spin-triplet state that can be stabilized by on-site Hund's coupling. We find that this exotic $E_g$ state can be energetically stable once a complete, realistic three-dimensional model is considered, within which momentum-dependent spin-orbit coupling terms are key. This state naturally gives rise to Bogoliubov Fermi surfaces.

cond-mat.supr-con↗

arXiv2019

Bogoliubov Fermi surfaces stabilized by spin-orbit coupling

It was recently understood that centrosymmetric multiband superconductors that break time-reversal symmetry generically show Fermi surfaces of Bogoliubov quasiparticles. We investigate the thermodynamic stability of these Bogoliubov Fermi surfaces in a paradigmatic model. To that end, we construct the mean-field phase diagram as a function of spin-orbit coupling and temperature. It confirms the prediction that a pairing state with Bogoliubov Fermi surfaces can be stabilized at moderate spin-orbit coupling strengths. The multiband nature of the model also gives rise to a first-order phase transition, which can be explained by the competition of intra- and interband pairing and is strongly affected by cubic anisotropy. For the state with Bogoliubov Fermi surfaces, we also discuss experimental signatures in terms of the residual density of states and the induced magnetic order. Our results show that Bogoliubov Fermi surfaces of experimentally relevant size can be thermodynamically stable.

cond-mat.supr-con↗

arXiv2018

ESPResSo 4.0 -- An Extensible Software Package for Simulating Soft Matter Systems

ESPResSo 4.0 is an extensible simulation package for research on soft matter. This versatile molecular dynamics program was originally developed for coarse-grained simulations of charged systems Limbach et al., Comput. Phys. Commun. 174, 704 (2006). The scope of the software has since broadened considerably: ESPResSo can now be used to simulate systems with length scales spanning from the molecular to the colloidal. Examples include, self-propelled particles in active matter, membranes in biological systems, and the aggregation of soot particles in process engineering. ESPResSo also includes solvers for hydrodynamic and electrokinetic problems, both on the continuum and on the explicit particle level. Since our last description of version 3.1 Arnold et al., Meshfree Methods for Partial Differential Equations VI, Lect. Notes Comput. Sci. Eng. 89, 1 (2013), the software has undergone considerable restructuring. The biggest change is the replacement of the Tcl scripting interface with a much more powerful Python interface. In addition, many new simulation methods have been implemented. In this article, we highlight the changes and improvements made to the interface and code, as well as the new simulation techniques that enable a user of ESPResSo 4.0 to simulate physics that is at the forefront of soft matter research.

cond-mat.soft↗

arXiv2018

Bogoliubov Fermi surfaces: General theory, magnetic order, and topology

We present a comprehensive theory for Bogoliubov Fermi surfaces in inversion-symmetric superconductors which break time-reversal symmetry. A requirement for such a gap structure is that the electrons posses internal degrees of freedom apart from the spin (e.g., orbital or sublattice indices), which permits a nontrivial internal structure of the Cooper pairs. We develop a general theory for such a pairing state, which we show to be nonunitary. A time-reversal-odd component of the nonunitary gap product is found to be essential for the appearance of Bogoliubov Fermi surfaces. These Fermi surfaces are topologically protected by a $\mathbb{Z}_2$ invariant. We examine their appearance in a generic low-energy effective model and then study two specific microscopic models supporting Bogoliubov Fermi surfaces: a cubic material with a $j=3/2$ total-angular-momentum degree of freedom and a hexagonal material with distinct orbital and spin degrees of freedom. The appearance of Bogoliubov Fermi surfaces is accompanied by a magnetization of the low-energy states, which we connect to the time-reversal-odd component of the gap product. We additionally calculate the surface spectra associated with these pairing states and demonstrate that the Bogoliubov Fermi surfaces are characterized by additional topological indices. Finally, we discuss the extension of phenomenological theories of superconductors to include Bogoliubov Fermi surfaces, and identify the time-reversal-odd part of the gap product as a composite order parameter which is intertwined with superconductivity.

cond-mat.supr-con↗

arXiv2017

Tutorial: Calculation of Rydberg interaction potentials

The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation, and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence can be fine-tuned with great flexibility by choosing appropriate Rydberg states and applying external electric and magnetic fields. More and more experiments are probing this interaction at short atomic distances or with such high precision that perturbative calculations as well as restrictions to the leading dipole-dipole interaction term are no longer sufficient. In this tutorial, we review all relevant aspects of the full calculation of Rydberg interaction potentials. We discuss the derivation of the interaction Hamiltonian from the electrostatic multipole expansion, numerical and analytical methods for calculating the required electric multipole moments, and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up to higher multipole orders on a desktop computer. Finally, we present example calculations showing the relevance of the full interaction calculation to current experiments. Our software for calculating Rydberg potentials including all features discussed in this tutorial is available as open source.

quant-ph↗

arXiv2017

Topological quantum wires with balanced gain and loss

We study a one-dimensional topological superconductor, the Kitaev chain, under the influence of a non-Hermitian but $\mathcal{PT}$-symmetric potential. This potential introduces gain and loss in the system in equal parts. We show that the stability of the topological phase is influenced by the gain/loss strength and explicitly derive the bulk topological invariant in a bipartite lattice as well as compute the corresponding phase diagram using analytical and numerical methods. Furthermore we find that the edge state is exponentially localized near the ends of the wire despite the presence of gain and loss of probability amplitude in that region.

cond-mat.mes-hall↗

arXiv2016

Understanding the Onset of Oscillatory Swimming in Microchannels

Self-propelled colloids (swimmers) in confining geometries follow trajectories determined by hydrodynamic interactions with the bounding surfaces. However, typically these interactions are ignored or truncated to lowest order. We demonstrate that higher-order hydrodynamic moments cause rod-like swimmers to follow oscillatory trajectories in quiescent fluid between two parallel plates, using a combination of lattice-Boltzmann simulations and far-field calculations. This behavior occurs even far from the confining walls and does not require lubrication results. We show that a swimmer's hydrodynamic quadrupole moment is crucial to the onset of the oscillatory trajectories. This insight allows us to develop a simple model for the dynamics near the channel center based on these higher hydrodynamic moments, and suggests opportunities for trajectory-based experimental characterization of swimmers' hydrodynamic properties.

cond-mat.soft↗

arXiv2016

Lattice-Boltzmann Hydrodynamics of Anisotropic Active Matter

A plethora of active matter models exist that describe the behavior of self-propelled particles (or swimmers), both with and without hydrodynamics. However, there are few studies that consider shape-anisotropic swimmers and include hydrodynamic interactions. Here, we introduce a simple method to simulate self-propelled colloids interacting hydrodynamically in a viscous medium using the lattice-Boltzmann technique. Our model is based on raspberry-type viscous coupling and a force/counter-force formalism which ensures that the system is force free. We consider several anisotropic shapes and characterize their hydrodynamic multipolar flow field. We demonstrate that shape-anisotropy can lead to the presence of a strong quadrupole and octupole moments, in addition to the principle dipole moment. The ability to simulate and characterize these higher-order moments will prove crucial for understanding the behavior of model swimmers in confining geometries.

cond-mat.soft↗

arXiv2015

State Flip at Exceptional Points in Atomic Spectra

We study the behavior of the non-adiabatic population transfer between resonances at an exceptional point in the spectrum of the hydrogen atom. It is known that, when the exceptional point is encircled, the system always ends up in the same state, independent of the initial occupation within the two-dimensional subspace spanned by the states coalescing at the exceptional point. We verify this behavior for a realistic quantum system, viz. the hydrogen atom in crossed electric and magnetic fields. It is also shown that the non-adiabatic hypothesis can be violated when resonances in the vicinity are taken into account. In addition, we study the non-adiabatic population transfer in the case of a third-order exceptional point, in which three resonances are involved.

quant-ph↗