Publications

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• Automatic transformation of irreducible representations for efficient contraction of tensors with cyclic group symmetry

  Yang Gao, Phillip Helms, Garnet Kin-Lic Chan, Edgar Solomonik

  SciPost Phys. Codebases 10 (2023) · published 24 February 2023 | Toggle abstract · pdf

  Tensor contractions are ubiquitous in computational chemistry and physics, where tensors generally represent states or operators and contractions express the algebra of these quantities. In this context, the states and operators often preserve physical conservation laws, which are manifested as group symmetries in the tensors. These group symmetries imply that each tensor has block sparsity and can be stored in a reduced form. For nontrivial contractions, the memory footprint and cost are lowered, respectively, by a linear and a quadratic factor in the number of symmetry sectors. State-of-the-art tensor contraction software libraries exploit this opportunity by iterating over blocks or using general block-sparse tensor representations. Both approaches entail overhead in performance and code complexity. With intuition aided by tensor diagrams, we present a technique, irreducible representation alignment, which enables efficient handling of Abelian group symmetries via only dense tensors, by using contraction-specific reduced forms. This technique yields a general algorithm for arbitrary group symmetric contractions, which we implement in Python and apply to a variety of representative contractions from quantum chemistry and tensor network methods. As a consequence of relying on only dense tensor contractions, we can easily make use of efficient batched matrix multiplication via Intel's MKL and distributed tensor contraction via the Cyclops library, achieving good efficiency and parallel scalability on up to 4096 Knights Landing cores of a supercomputer.

  1 citation

• The pion-photon transition form factor at two loops in QCD

  Jing Gao, Tobias Huber, Yao Ji, Yu-Ming Wang

  SciPost Phys. Proc. 7, 022 (2022) · published 21 June 2022 | Toggle abstract · pdf

  We report on the fully analytic calculation of the leading-power contribution to the photon-pion transition form factor $\gamma \, \gamma^{\ast} \to \pi^0$ at two loops in QCD. The applied techniques are based on hard-collinear factorization, together with modern multi-loop methods. We focus both, on the technical details such as the treatment of evanescent operators, and the phenomenological implications. Our results indicate that the two-loop correction is numerically comparable to the one-loop effect in the same kinematic domain. We also demonstrate that our results will play a key role in disentangling various models for the twist-two pion distribution amplitude thanks to the envisaged precision at Belle II.

  1 citation

• A new derivation of the relationship between diffusion coefficient and entropy in classical Brownian motion by the ensemble method

  Yi Liao, Xiao-Bo Gong

  SciPost Phys. Core 4, 015 (2021) · published 2 June 2021 | Toggle abstract · pdf

  The diffusion coefficient--a measure of dissipation, and the entropy--a measure of fluctuation are found to be intimately correlated in many physical systems. Unlike the fluctuation dissipation theorem in linear response theory, the correlation is often strongly non-linear. To understand this complex dependence, we consider the classical Brownian diffusion in this work. Under certain rational assumption, i.e. in the bi-component fluid mixture, the mass of the Brownian particle $M$ is far greater than that of the bath molecule $m$, we can adopt the weakly couple limit. Only considering the first-order approximation of the mass ratio $m/M$, we obtain a linear motion equation in the reference frame of the observer as a Brownian particle. Based on this equivalent equation, we get the Hamiltonian at equilibrium. Finally, using canonical ensemble method, we define a new entropy that is similar to the Kolmogorov-Sinai entropy. Further, we present an analytic expression of the relationship between the diffusion coefficient $D$ and the entropy $S$ in the thermal equilibrium, that is to say, $D =\frac{\hbar}{eM} \exp{[S/(k_Bd)]}$, where $d$ is the dimension of the space, $k_B$ the Boltzmann constant, $\hbar $ the reduced Planck constant and $e$ the Euler number. This kind of scaling relation has been well-known and well-tested since the similar one for single component is firstly derived by Rosenfeld with the expansion of volume ratio.

  1 citation

• Particle dynamics on torsional galilean spacetimes

  José Figueroa-O'Farrill, Can Görmez, Dieter Van den Bleeken

  SciPost Phys. 14, 059 (2023) · published 4 April 2023 | Toggle abstract · pdf

  We study free particle motion on homogeneous kinematical spacetimes of galilean type. The three well-known cases of Galilei and (A)dS-Galilei spacetimes are included in our analysis, but our focus will be on the previously unexplored torsional galilean spacetimes. We show how in well-chosen coordinates free particle motion becomes equivalent to the dynamics of a damped harmonic oscillator, with the damping set by the torsion. The realization of the kinematical symmetry algebra in terms of conserved charges is subtle and comes with some interesting surprises, such as a homothetic version of hamiltonian vector fields and a corresponding generalization of the Poisson bracket. We show that the Bargmann extension is universal to all galilean kinematical symmetries, but also that it is no longer central for nonzero torsion. We also present a geometric interpretation of this fact through the Eisenhart lift of the dynamics.

  1 citation

• Codebase release 3.44 for xSPDE

  Simon Kiesewetter, Ria R. Joseph, Peter D. Drummond

  SciPost Phys. Codebases 17-r3.44 (2023) · published 2 October 2023 | Toggle abstract · src

  The xSPDE toolbox treats stochastic partial and ordinary differential equations, with applications in biology, chemistry, engineering, medicine, physics and quantum technologies. It computes statistical averages, including time-step and/or sampling error estimation. xSPDE can provide higher order convergence, Fourier spectra and probability densities. The toolbox has graphical output and $\chi^{2}$ statistics, as well as weighted, projected, or forward-backward equations. It can generate input-output quantum spectra. All equations may have independent periodic, Dirichlet, and Neumann or Robin boundary conditions in any dimension, for any vector field component, and at either end of any interval.

  1 citation

• Codebase release 1.0 for EMRI_MC

  Ippocratis D. Saltas, Roberto Oliveri

  SciPost Phys. Codebases 44-r1.0 (2025) · published 16 January 2025 | Toggle abstract · src

  We describe a simple and efficient Python code to perform Bayesian forecasting for gravitational waves (GW) produced by Extreme-Mass-Ratio-Inspiral systems (EMRIs). The code runs on GPUs for an efficient parallelised computation of thousands of waveforms and sampling of the posterior through a Markov-Chain-Monte-Carlo (MCMC) algorithm. EMRI_MC generates EMRI waveforms based on the so-called kludge scheme, and propagates it to the observer accounting for cosmological effects in the observed waveform due to modified gravity/dark energy. The code provides a helpful resource for forecasts for interferometry missions in the milli-Hz scale, e.g the satellite-mission LISA.

  1 citation

• Black hole mergers in holographic space time models of cosmology

  Anish Suresh, Tom Banks

  SciPost Phys. Core 7, 057 (2024) · published 22 August 2024 | Toggle abstract · pdf

  Holographic space-time, a theory of quantum gravity that generalizes string theory and quantum field theory, predicts black holes in the early matter-dominated era of its models of inflation. Before these black holes can decay, there is a chance that enough of these particles merge to produce radiation visible today in the Cosmic Microwave background. To discover if this is the case, we perform a rudimentary computer simulation. We show that no problematic black holes are formed by mergers in the Holographic Space-time models of inflation. However, we conclude that tiny bound structures containing black holes remnants form in this theory unconditionally. Since black hole decay products are mostly massive standard model particles, and perhaps their superpartners, the fate of these structures is a complicated dynamical problem that requires further study. It suggests the possibility of primordial structures on the order of the horizon size at the beginning of the radiation dominated era. This is about $10^9 L_P$ in the current model.

  1 citation

• Quantum-inspired tempering for ground state approximation using artificial neural networks

  Tameem Albash, Conor Smith, Quinn Campbell, Andrew D. Baczewski

  SciPost Phys. 14, 121 (2023) · published 19 May 2023 | Toggle abstract · pdf

  A large body of work has demonstrated that parameterized artificial neural networks (ANNs) can efficiently describe ground states of numerous interesting quantum many-body Hamiltonians. However, the standard variational algorithms used to update or train the ANN parameters can get trapped in local minima, especially for frustrated systems and even if the representation is sufficiently expressive. We propose a parallel tempering method that facilitates escape from such local minima. This methods involves training multiple ANNs independently, with each simulation governed by a Hamiltonian with a different "driver" strength, in analogy to quantum parallel tempering, and it incorporates an update step into the training that allows for the exchange of neighboring ANN configurations. We study instances from two classes of Hamiltonians to demonstrate the utility of our approach using Restricted Boltzmann Machines as our parameterized ANN. The first instance is based on a permutation-invariant Hamiltonian whose landscape stymies the standard training algorithm by drawing it increasingly to a false local minimum. The second instance is four hydrogen atoms arranged in a rectangle, which is an instance of the second quantized electronic structure Hamiltonian discretized using Gaussian basis functions. We study this problem in a minimal basis set, which exhibits false minima that can trap the standard variational algorithm despite the problem's small size. We show that augmenting the training with quantum parallel tempering becomes useful to finding good approximations to the ground states of these problem instances.

  1 citation

• A real-time approach to frequency-mixing spectroscopies: Application to sum and difference frequency generation in two-dimensional crystals

  Mike N. Pionteck, Myrta Grüning, Simone Sanna, Claudio Attaccalite

  SciPost Phys. 19, 129 (2025) · published 18 November 2025 | Toggle abstract · pdf

  We propose a computational framework to extract nonlinear response functions from real-time simulations in the presence of more than one external field. We apply this approach to the calculation of sum frequency generation (SFG) and difference frequency generation (DFG). SFG and DFG are second-order nonlinear processes where two lasers with frequencies $\omega_1$ and $\omega_2$ combine to produce a response at frequency $\omega = \omega_1 ± \omega_2$. Compared with other nonlinear responses such as second-harmonic generation, SFG and DFG allow for tunability over a larger range. Moreover, the optical response can be enhanced by selecting the two laser frequencies in order to match specific electron-hole transitions. To assess the approach, we calculate the SFG and DFG of two-dimensional crystals, h-BN and MoS$_2$ monolayers, from real-time solution of an effective Schrödinger equation. Within the effective Schrödinger equation, one can select from various levels of theory for the effective one-particle Hamiltonian to account for local-field effects and electron-hole interactions. We compare results obtained within the independent particle picture and including many-body effects. Such comparison allows us to identify and characterize excitonic features in the obtained spectra. Additionally, we demonstrate that our approach can also extract higher-order response functions, such as field-induced second-harmonic generation. We provide an example using the h-BN bilayer.

  1 citation

• General simulation method for spontaneous parametric down- and parametric up-conversion experiments

  Felix Riexinger, Mirco Kutas, Björn Haase, Patricia Bickert, Daniel Molter, Michael Bortz, Georg von Freymann

  SciPost Phys. Core 6, 022 (2023) · published 29 March 2023 | Toggle abstract · pdf

  Spontaneous parametric down-conversion (SPDC) sources are an important technology for quantum sensing and imaging. We demonstrate a general simulation method, based on modeling from first principles, reproducing the spectrally and spatially resolved absolute counts of a SPDC experiment. By additionally simulating parametric up- and down-conversion processes with thermal photons as well as effects of the optical system we accomplish good agreement with the experimental results. This method is broadly applicable and allows for the separation of contributing processes, virtual characterization of SPDC sources, and enables the simulation of many quantum based applications.

  1 citation