Publications

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DanceQ: High-performance library for number conserving bases

Robin Schäfer, David J. Luitz

SciPost Phys. Codebases 48 (2025) · published 5 February 2025 | · pdf

The complexity of quantum many-body problems scales exponentially with the size of the system, rendering any finite-size scaling analysis a formidable challenge. This is particularly true for methods based on the full representation of the wave function, where one simply accepts the enormous Hilbert space dimensions and performs linear algebra operations, e.g., for finding the ground state of the Hamiltonian. If the system satisfies an underlying symmetry where an operator with a degenerate spectrum commutes with the Hamiltonian, it can be block-diagonalized, thus reducing the complexity at the expense of additional bookkeeping. At the most basic level required for Krylov space techniques (like the Lanczos algorithm), it is necessary to implement a matrix-vector product of a block of the Hamiltonian with arbitrary block-wavefunctions, potentially without holding the Hamiltonian block in memory. An efficient implementation of this operation requires the calculation of the position of an arbitrary basis vector in the canonical ordering of the basis of the block. We present here an elegant and powerful, multi-dimensional approach to this problem for the $U(1)$ symmetry appearing in problems with particle number conservation. Our divide-and-conquer algorithm uses multiple subsystems and hence generalizes previous approaches to make them scalable. In addition to the theoretical presentation of our algorithm, we provide DanceQ, a flexible and modern – header only – C++20 implementation to manipulate, enumerate, and map to its index any basis state in a given particle number sector as open source software under https://DanceQ.gitlab.io/danceq.

1 citation
Codebase release 1.0 for DanceQ

Robin Schäfer, David J. Luitz

SciPost Phys. Codebases 48-r1.0 (2025) · published 5 February 2025 | · src

The complexity of quantum many-body problems scales exponentially with the size of the system, rendering any finite-size scaling analysis a formidable challenge. This is particularly true for methods based on the full representation of the wave function, where one simply accepts the enormous Hilbert space dimensions and performs linear algebra operations, e.g., for finding the ground state of the Hamiltonian. If the system satisfies an underlying symmetry where an operator with a degenerate spectrum commutes with the Hamiltonian, it can be block-diagonalized, thus reducing the complexity at the expense of additional bookkeeping. At the most basic level required for Krylov space techniques (like the Lanczos algorithm), it is necessary to implement a matrix-vector product of a block of the Hamiltonian with arbitrary block-wavefunctions, potentially without holding the Hamiltonian block in memory. An efficient implementation of this operation requires the calculation of the position of an arbitrary basis vector in the canonical ordering of the basis of the block. We present here an elegant and powerful, multi-dimensional approach to this problem for the $U(1)$ symmetry appearing in problems with particle number conservation. Our divide-and-conquer algorithm uses multiple subsystems and hence generalizes previous approaches to make them scalable. In addition to the theoretical presentation of our algorithm, we provide DanceQ, a flexible and modern – header only – C++20 implementation to manipulate, enumerate, and map to its index any basis state in a given particle number sector as open source software under https://DanceQ.gitlab.io/danceq.

1 citation
Exciton dissociation in organic solar cells: An embedded charge transfer state model

Jouda Jemaa Khabthani, Khouloud Chika, Alexandre Perrin, Didier Mayou

SciPost Phys. 18, 038 (2025) · published 31 January 2025 | · pdf

Organic solar cells are a promising avenue for renewable energy, and our study introduces a comprehensive model to investigate exciton dissociation processes at the donor-acceptor interface. Examining quantum efficiency and emitted phonons in the charge transfer state (CTS), we explore scenarios like variations of the environment beyond the CTS and repulsive/attractive potentials. The donor-acceptor interface significantly influences the injection process, with minimal impact from the environment beyond the CTS. Attractive potentials can create localized electron states at the interface, below the acceptor band, without necessarily hampering a good injection at higher energies. Exploring different recombination processes, including acceptor-side and donor-side recombination, presents distinct phases for the injection process versus the initial energy of the electron and the recombination rate. Our study highlights the important role of the type of recombination in determining the quantum efficiency and the existence of hot or cold charge transfer states. Finally, depending on the initial energy of the electron on the donor side, three distinct injection regimes are exhibited. The present model should be helpful for optimizing organic photovoltaic cell interfaces, highlighting the critical parameter interplay for enhanced performance.
Coalescing hardcore-boson condensate states with nonzero momentum

C. H. Zhang, Z. Song

SciPost Phys. Core 8, 013 (2025) · published 31 January 2025 | · pdf

Exceptional points (EPs), as an exclusive feature of a non-Hermitian system, support coalescing states to be alternative stable state beyond the ground state. In this work, we explore the influence of non-Hermitian impurities on the dynamic formation of condensate states in one-, two-, and three-dimensional extended Bose-Hubbard systems with strong on-site interaction. Based on the solution for the hardcore limit, we show exactly that condensate modes with off-diagonal long-range order (ODLRO) can exist when certain system parameters satisfy specific matching conditions. Under open boundary conditions, the condensate states become coalescing states when the non-Hermitian $\mathcal{PT}$-symmetric boundary gives rise to the EPs. The fundamental mechanism behind this phenomenon is uncovered through analyzing the scattering dynamics of many-particle wavepackets at the non-Hermitian boundaries. The EP dynamics facilitate the dynamic generation of condensate states with non-zero momentum. To further substantiate the theoretical findings, numerical simulations are conducted. This study not only unveils the potential condensation of interacting bosons but also offers an approach for the engineering of condensate states.
Critical analysis of multiple reentrant localization in an antiferromagnetic helix with transverse electric field: Hopping dimerization-free scenario

Sudin Ganguly, Sourav Chattopadhyay, Kallol Mondal, Santanu K. Maiti

SciPost Phys. Core 8, 012 (2025) · published 30 January 2025 | · pdf

Reentrant localization (RL), a recently prominent phenomenon, traditionally links to the interplay of staggered correlated disorder and hopping dimerization, as indicated by prior research. Contrary to this paradigm, our present study demonstrates that hopping dimerization is not a pivotal factor in realizing RL. Considering a helical magnetic system with antiferromagnetic ordering, we uncover spin-dependent RL at multiple energy regions, in the absence of hopping dimerization. This phenomenon persists even in the thermodynamic limit. The correlated disorder in the form of Aubry-André-Harper model is introduced by applying a transverse electric field to the helical system, circumventing the use of traditional substitutional disorder. We conduct a finite-size scaling analysis on the observed reentrant phases to identify critical points, determine associated critical exponents, and examine the scaling behavior linked to localization transitions. Additionally, we explore the parameter space to identify the conditions under which the reentrant phases occur. Described within a tight-binding framework, present work provides a novel outlook on RL, highlighting the crucial role of electric field, antiferromagnetic ordering, and the helicity of the geometry. Potential applications and experimental realizations of RL phenomena are also explored.
Codebase release 1.0 for kdotpy

Wouter Beugeling, Florian Bayer, Christian Berger, Jan Böttcher, Leonid Bovkun, Christopher Fuchs, Maximilian Hofer, Saquib Shamim, Moritz Siebert, Li-Xian Wang, Ewelina M. Hankiewicz, Tobias Kießling, Hartmut Buhmann, Laurens W. Molenkamp

SciPost Phys. Codebases 47-r1.0 (2025) · published 28 January 2025 | · src

The software project kdotpy provides a Python application for simulating electronic band structures of semiconductor devices with k·p theory on a lattice. The application implements the widely used Kane model, capable of reliable predictions of transport and optical properties for a large variety of topological and non-topological materials with a zincblende crystal structure. The application automates the tedious steps of simulating band structures. The user inputs the relevant physical parameters on the command line, for example materials and dimensions of the device, magnetic field, and temperature. The program constructs the appropriate matrix Hamiltonian on a discretized lattice of spatial coordinates and diagonalizes it. The physical observables are extracted from the eigenvalues and eigenvectors and saved as output. The program is highly customizable with a large set of configuration options and material parameters.

1 citation
kdotpy: k·p theory on a lattice for simulating semiconductor band structures

Wouter Beugeling, Florian Bayer, Christian Berger, Jan Böttcher, Leonid Bovkun, Christopher Fuchs, Maximilian Hofer, Saquib Shamim, Moritz Siebert, Li-Xian Wang, Ewelina M. Hankiewicz, Tobias Kießling, Hartmut Buhmann, Laurens W. Molenkamp

SciPost Phys. Codebases 47 (2025) · published 28 January 2025 | · pdf

The software project kdotpy provides a Python application for simulating electronic band structures of semiconductor devices with k·p theory on a lattice. The application implements the widely used Kane model, capable of reliable predictions of transport and optical properties for a large variety of topological and non-topological materials with a zincblende crystal structure. The application automates the tedious steps of simulating band structures. The user inputs the relevant physical parameters on the command line, for example materials and dimensions of the device, magnetic field, and temperature. The program constructs the appropriate matrix Hamiltonian on a discretized lattice of spatial coordinates and diagonalizes it. The physical observables are extracted from the eigenvalues and eigenvectors and saved as output. The program is highly customizable with a large set of configuration options and material parameters.

3 citations
Studying the 3d Ising surface CFTs on the fuzzy sphere

Zheng Zhou, Yijian Zou

SciPost Phys. 18, 031 (2025) · published 24 January 2025 | · pdf

Boundaries not only are fundamental elements in nearly all realistic physical systems, but also greatly enrich the structure of quantum field theories. In this paper, we demonstrate that conformal field theory (CFT) with a boundary, known as surface CFT in three dimensions, can be studied with the setup of fuzzy sphere. We consider the example of surface criticality of the 3D Ising CFT. We propose two schemes by cutting a boundary in the orbital space or the real space to realise the ordinary and the normal surface CFTs on the fuzzy sphere. We obtain the operator spectra through state-operator correspondence. We observe integer spacing of the conformal multiplets, and thus provide direct evidence of conformal symmetry. We identify the ordinary surface primary $o$, the displacement operator $\mathrm{D}$ and their conformal descendants and extract their scaling dimensions. We also study the one-point and two-point correlation functions and extract the bulk-to-surface OPE coefficients, some of which are reported for the first time. In addition, using the overlap of the bulk CFT state and the polarised state, we calculate the boundary central charges of the 3D Ising surface CFTs non-perturbatively. Other conformal data obtained in this way also agrees with prior methods.

2 citations
Codebase release 1.1 for QDsim

Valentina Gualtieri, Charles Renshaw-Whitman, Vinicius Hernandes, Eliska Greplova

SciPost Phys. Codebases 46-r1.1 (2025) · published 23 January 2025 | · src

We introduce QDsim, a Python package tailored for the rapid generation of charge stability diagrams in large-scale quantum dot devices, extending beyond traditional double or triple dots. QDsim is founded on the constant interaction model from which we rephrase the task of finding the lowest energy charge configuration as a convex optimization problem. Therefore, we can leverage the existing package CVXPY, in combination with an appropriate powerful solver, for the convex optimization which streamlines the creation of stability diagrams and polytopes. Through multiple examples, we demonstrate how QDsim enables the generation of large-scale dataset that can serve a basis for the training of machine-learning models for automated tuning algorithms. While the package currently does not support quantum effects beyond the constant interaction model, QDsim is a tool that directly addresses the critical need for cost-effective and expeditious data acquisition for better tuning algorithms in order to accelerate the development of semiconductor quantum devices.

1 citation
QDsim: A user-friendly toolbox for simulating large-scale quantum dot devices

Valentina Gualtieri, Charles Renshaw-Whitman, Vinicius Hernandes, Eliska Greplova

SciPost Phys. Codebases 46 (2025) · published 23 January 2025 | · pdf

We introduce QDsim, a Python package tailored for the rapid generation of charge stability diagrams in large-scale quantum dot devices, extending beyond traditional double or triple dots. QDsim is founded on the constant interaction model from which we rephrase the task of finding the lowest energy charge configuration as a convex optimization problem. Therefore, we can leverage the existing package CVXPY, in combination with an appropriate powerful solver, for the convex optimization which streamlines the creation of stability diagrams and polytopes. Through multiple examples, we demonstrate how QDsim enables the generation of large-scale dataset that can serve a basis for the training of machine-learning models for automated tuning algorithms. While the package currently does not support quantum effects beyond the constant interaction model, QDsim is a tool that directly addresses the critical need for cost-effective and expeditious data acquisition for better tuning algorithms in order to accelerate the development of semiconductor quantum devices.

1 citation

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