Publications

Two-particle response functions are a centerpiece of both experimental and theoretical quantum many-body physics. Yet, due to their size and discontinuity structure, they are challenging to handle numerically. Recently, two advances were made to tackle this problem: first, the overcomplete intermediate representation (OIR), which provides a highly efficient compression of Green's functions in imaginary frequency, and second, partial spectral functions (PSFs), which allow for an efficient evaluation in real frequency. We show that there is a two-to-one correspondence between PSFs and OIR coefficients and exploit this fact to construct the OIR for three-or-more-particle propagators. We then use OIR to fit and compress imaginary-frequency data obtained from the numerical renormalization group (NRG), reaching a compression ratio of more than 400. Finally, we attempt to match the OIR data to partial Green's functions from this http URL to the overcompleteness, we achieve only qualitative agreement.

The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing increasing interest because of recent advances in experimental and theoretical studies of 2D materials. Current understanding of the ground state of the 2DEG relies on quantum Monte Carlo calculations, based on variational comparisons of different ansatze for different phases. We use a single variational ansatz, a general backflow-type wave function using a message-passing neural quantum state architecture, for a unified description across the entire density range. The variational optimization consistently leads to lower ground-state energies than previous best results. Transition into a Wigner crystal (WC) phase occurs automatically at rs = 37 +/- 1, a density lower than currently believed. Between the liquid and WC phases, the same ansatz and variational search strongly suggest the existence of intermediate states in a broad range of densities, with enhanced short-range nematic spin correlations.

The exploration of quantum phases in moiré systems has drawn intense experimental and theoretical efforts. The realization of honeycomb symmetry has been a recent focus. The combination of strong interaction and honeycomb symmetry can lead to exotic electronic states such as fractional Chern insulator, unconventional superconductor, and quantum spin liquid. Accurate computations in such systems, with reliable treatment of strong long-ranged Coulomb interaction and approaching the large system sizes to extract thermodynamic phases, are mostly missing. We study the two-dimensional electron gas on a honeycomb moiré lattice at quarter filling, using fixed-phase diffusion Monte Carlo. The ground state phases of this important model are determined in the parameter regime relevant to current experiments. With increasing moiré potential, the systems transitions from a paramagnetic metal to an itinerant ferromagnetic semimetal and then a charge-density-wave insulator.

Two-particle response functions are a centerpiece of both experimental and theoretical quantum many-body physics. Yet, due to their size and discontinuity structure, they are challenging to handle numerically. Recently, two advances were made to tackle this problem: first, the overcomplete intermediate representation (OIR), which provides a highly efficient compression of Green's functions in imaginary frequency, and second, partial spectral functions (PSFs), which allow for an efficient evaluation in real frequency. We show that there is a two-to-one correspondence between PSFs and OIR coefficients and exploit this fact to construct the OIR for three-or-more-particle propagators. We then use OIR to fit and compress imaginary-frequency data obtained from the numerical renormalization group (NRG), reaching a compression ratio of more than 400. Finally, we attempt to match the OIR data to partial Green's functions from this http URL to the overcompleteness, we achieve only qualitative agreement.

The exploration of quantum phases in moiré systems has drawn intense experimental and theoretical efforts. The realization of honeycomb symmetry has been a recent focus. The combination of strong interaction and honeycomb symmetry can lead to exotic electronic states such as fractional Chern insulator, unconventional superconductor, and quantum spin liquid. Accurate computations in such systems, with reliable treatment of strong long-ranged Coulomb interaction and approaching the large system sizes to extract thermodynamic phases, are mostly missing. We study the two-dimensional electron gas on a honeycomb moiré lattice at quarter filling, using fixed-phase diffusion Monte Carlo. The ground state phases of this important model are determined in the parameter regime relevant to current experiments. With increasing moiré potential, the systems transitions from a paramagnetic metal to an itinerant ferromagnetic semimetal and then a charge-density-wave insulator.

The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing increasing interest because of recent advances in experimental and theoretical studies of 2D materials. Current understanding of the ground state of the 2DEG relies on quantum Monte Carlo calculations, based on variational comparisons of different ansatze for different phases. We use a single variational ansatz, a general backflow-type wave function using a message-passing neural quantum state architecture, for a unified description across the entire density range. The variational optimization consistently leads to lower ground-state energies than previous best results. Transition into a Wigner crystal (WC) phase occurs automatically at rs = 37 +/- 1, a density lower than currently believed. Between the liquid and WC phases, the same ansatz and variational search strongly suggest the existence of intermediate states in a broad range of densities, with enhanced short-range nematic spin correlations.

Topological semimetals with massless Dirac and Weyl fermions represent the forefront of quantum materials research. In two dimensions, a peculiar class of fermions that are massless in one direction and massive in the perpendicular direction was predicted fifteen years ago. These highly exotic quasiparticles - the semi-Dirac fermions - ignited intense theoretical interest but remain undetected. Using magneto-optical spectroscopy, we demonstrate the defining feature of semi-Dirac fermions - B

We introduce an efficient numerical method for second-order linear ODEs whose solution may vary between highly oscillatory and slowly changing over the solution interval. In oscillatory regions the solution is generated via a nonoscillatory phase function that obeys the nonlinear Riccati equation. We propose a defect correction iteration that gives an asymptotic series for such a phase function; this is numerically approximated on a Chebyshev grid with a small number of nodes. For analytic coefficients we prove that each iteration, up to a certain maximum number, reduces the residual by a factor of order of the local frequency. The algorithm adapts both the stepsize and the choice of method, switching to a conventional spectral collocation method away from oscillatory regions. In numerical experiments we find that our proposal outperforms other state-of-the-art oscillatory solvers, most significantly at low to intermediate frequencies and at low tolerances, where it may use up to \(10^6\) times fewer function evaluations. Even in high-frequency regimes, our implementation is on average 10 times faster than other specialized solvers.

Studies in Drosophila were essential in delineating the highly conserved RAS signaling pathway. Indeed, some pathway components, such as Son of sevenless or Corkscrew, were named after mutant phenotypes in flies. Here, we discuss how Drosophila, with its ever-expanding arsenal of precise genetic manipulations and quantitative phenotypic assays, can be harnessed for investigating how RAS signaling is genetically deregulated in human diseases. The general approach is based on analyzing how disease mutations affect well-studied RAS-dependent developmental processes. Focusing on our work in the fly embryo and larval trachea, we illustrate this approach for missense mutations in MEK, a central kinase in the RAS cascade, which is deregulated in developmental abnormalities and cancers. The established approach provides clear insights into genotype/phenotype associations and can be extended to other signaling systems.

n computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific progress. However, effectively training new software users presents several challenges. Common methods like direct knowledge transfer and in-person workshops are limited in reach and comprehensiveness. Furthermore, while the COVID-19 pandemic highlighted the benefits of online training, traditional online tutorials can quickly become outdated and may not cover all the software's functionalities. To address these issues, here we introduce ``PLUMED Tutorials'', a collaborative model for developing, sharing, and updating online tutorials. This initiative utilizes repository management and continuous integration to ensure compatibility with software updates. Moreover, the tutorials are interconnected to form a structured learning path and are enriched with automatic annotations to provide broader context. This paper illustrates the development, features, and advantages of PLUMED Tutorials, aiming to foster an open community for creating and sharing educational resources.