Publications

Order by: publication date number of citations

• Nonlinear response in diffusive systems

  Luca V. Delacrétaz, Ruchira Mishra

  SciPost Phys. 16, 047 (2024) · published 12 February 2024 | Toggle abstract · pdf

  Nonintegrable systems thermalize, leading to the emergence of fluctuating hydrodynamics. Typically, this hydrodynamics is diffusive. We use the effective field theory (EFT) of diffusion to compute higher-point functions of conserved densities. We uncover a simple scaling behavior of correlators at late times, and, focusing on three and four-point functions, derive the asymptotically exact universal scaling functions that characterize nonlinear response in diffusive systems. This allows for precision tests of thermalization beyond linear response in quantum and classical many-body systems. We confirm our predictions in a classical lattice gas.

• Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials

  Arne Schobert, Jan Berges, Erik G. C. P. van Loon, Michael A. Sentef, Sergey Brener, Mariana Rossi, Tim O. Wehling

  SciPost Phys. 16, 046 (2024) · published 9 February 2024 | Toggle abstract · pdf

  The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in systems with strong correlations. In this work, we show how downfolding approaches facilitate complexity reduction on the electronic side and thereby boost the simulation of electronic properties and nuclear motion-in particular molecular dynamics (MD) simulations. Three different downfolding strategies based on constraining, unscreening, and combinations thereof are benchmarked against full density functional calculations for selected charge density wave (CDW) systems, namely 1H-TaS$_2$, 1T-TiSe$_2$, 1H-NbS$_2$, and a one-dimensional carbon chain. We find that the downfolded models can reproduce potential energy surfaces on supercells accurately and facilitate computational speedup in MD simulations by about five orders of magnitude in comparison to purely ab initio calculations. For monolayer 1H-TaS$_2$ we report classical and path integral replica exchange MD simulations, revealing the impact of thermal and quantum fluctuations on the CDW transition.

• divERGe implements various Exact Renormalization Group examples

  Jonas B. Profe, Dante M. Kennes, Lennart Klebl

  SciPost Phys. Codebases 26 (2024) · published 8 February 2024 | Toggle abstract · pdf

  We present divERGe, an open source, high-performance C/C++/Python library for functional renormalization group (FRG) calculations on lattice fermions. The versatile model interface is tailored to real materials applications and seamlessly integrates with existing, standard tools from the ab-initio community. The code fully supports multi-site, multi-orbital, and non-SU(2) models in all of the three included FRG variants: TU$^2$FRG, N-patch FRG, and grid FRG. With this, the divERGe library paves the way for widespread application of FRG as a tool in the study of competing orders in quantum materials.

  1 citation

• Codebase release 0.5 for divERGe

  Jonas B. Profe, Dante M. Kennes, Lennart Klebl

  SciPost Phys. Codebases 26-r0.5 (2024) · published 8 February 2024 | Toggle abstract · src

  We present divERGe, an open source, high-performance C/C++/Python library for functional renormalization group (FRG) calculations on lattice fermions. The versatile model interface is tailored to real materials applications and seamlessly integrates with existing, standard tools from the ab-initio community. The code fully supports multi-site, multi-orbital, and non-SU(2) models in all of the three included FRG variants: TU$^2$FRG, N-patch FRG, and grid FRG. With this, the divERGe library paves the way for widespread application of FRG as a tool in the study of competing orders in quantum materials.

  1 citation

• Codebase release 0.0 for DFT2kp

  João Victor V. Cassiano, Augusto de Lelis Araújo, Paulo E. Faria Junior, Gerson J. Ferreira

  SciPost Phys. Codebases 25-r0.0 (2024) · published 5 February 2024 | Toggle abstract · src

  The $k\cdot p$ method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of the generalized momentum operator $\pi= p+ p_{SOC}$ (including spin-orbit coupling corrections), their numerical values must be determined from outside sources, such as experiments or ab initio methods. Here, we develop a code to explicitly calculate the Kane (linear in crystal momentum) and Luttinger (quadratic in crystal momentum) parameters of $k\cdot p$ effective Hamiltonians directly from ab initio wavefunctions provided by Quantum ESPRESSO. Additionally, the code analyzes the symmetry transformations of the wavefunctions to optimize the final Hamiltonian. This is an optional step in the code, where it numerically finds the unitary transformation $U$ that rotates the basis towards an optimal symmetry-adapted representation informed by the user. Throughout the paper, we present the methodology in detail and illustrate the capabilities of the code applying it to a selection of relevant materials. Particularly, we show a "hands-on" example of how to run the code for graphene (with and without spin-orbit coupling). The code is open source and available at https://gitlab.com/dft2kp/dft2kp.

  1 citation

• DFT2kp: Effective kp models from ab-initio data

  João Victor V. Cassiano, Augusto de Lelis Araújo, Paulo E. Faria Junior, Gerson J. Ferreira

  SciPost Phys. Codebases 25 (2024) · published 5 February 2024 | Toggle abstract · pdf

  The $k\cdot p$ method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of the generalized momentum operator $\pi= p+ p_{SOC}$ (including spin-orbit coupling corrections), their numerical values must be determined from outside sources, such as experiments or ab initio methods. Here, we develop a code to explicitly calculate the Kane (linear in crystal momentum) and Luttinger (quadratic in crystal momentum) parameters of $k\cdot p$ effective Hamiltonians directly from ab initio wavefunctions provided by Quantum ESPRESSO. Additionally, the code analyzes the symmetry transformations of the wavefunctions to optimize the final Hamiltonian. This is an optional step in the code, where it numerically finds the unitary transformation $U$ that rotates the basis towards an optimal symmetry-adapted representation informed by the user. Throughout the paper, we present the methodology in detail and illustrate the capabilities of the code applying it to a selection of relevant materials. Particularly, we show a "hands-on" example of how to run the code for graphene (with and without spin-orbit coupling). The code is open source and available at https://gitlab.com/dft2kp/dft2kp.

  1 citation

• Ideal fracton superfluids

  Jay Armas, Emil Have

  SciPost Phys. 16, 039 (2024) · published 30 January 2024 | Toggle abstract · pdf

  We investigate the thermodynamics of equilibrium thermal states and their near-equilibrium dynamics in systems with fractonic symmetries in arbitrary curved space. By explicitly gauging the fracton algebra we obtain the geometry and gauge fields that field theories with conserved dipole moment couple to. We use the resultant fracton geometry to show that it is not possible to construct an equilibrium partition function for global thermal states unless part of the fractonic symmetries is spontaneously broken. This leads us to introduce two classes of fracton superfluids with conserved energy and momentum, namely $p$-wave and $s$-wave fracton superfluids. The latter phase is an Aristotelian superfluid at ideal order but with a velocity constraint and can be split into two separate regimes: The U(1) fracton superfluid and the pinned $s$-wave superfluid regimes. For each of these classes and regimes we formulate a hydrodynamic expansion and study the resultant modes. We find distinctive features of each of these phases and regimes at ideal order in gradients, without introducing dissipative effects. In particular we note the appearance of a sound mode for $s$-wave fracton superfluids. We show that previous work on fracton hydrodynamics falls into these classes. Finally, we study ultra-dense $p$-wave fracton superfluids with a large kinetic mass in addition to studying the thermodynamics of ideal Aristotelian superfluids.

  2 citations

• A linear algebra-based approach to understanding the relation between the winding number and zero-energy edge states

  Chen-Shen Lee

  SciPost Phys. Core 7, 003 (2024) · published 30 January 2024 | Toggle abstract · pdf

  The one-to-one relation between the winding number and the number of robust zero-energy edge states, known as bulk-boundary correspondence, is a celebrated feature of 1$d$ systems with chiral symmetry. Although this property can be explained by the K-theory, the underlying mechanism remains elusive. Here, we demonstrate that, even without resorting to advanced mathematical techniques, one can prove this correspondence and clearly illustrate the mechanism using only Cauchy's integral and elementary algebra. Furthermore, our approach to proving bulk-boundary correspondence also provides clear insights into a kind of system that doesn't respect chiral symmetry but can have robust left or right zero-energy edge states. In such systems, one can still assign the winding number to characterize these zero-energy edge states.

• Error-correcting codes for fermionic quantum simulation

  Yu-An Chen, Alexey V. Gorshkov, Yijia Xu

  SciPost Phys. 16, 033 (2024) · published 26 January 2024 | Toggle abstract · pdf

  Utilizing the framework of $\mathbb{Z}_2$ lattice gauge theories in the context of Pauli stabilizer codes, we present methodologies for simulating fermions via qubit systems on a two-dimensional square lattice. We investigate the symplectic automorphisms of the Pauli module over the Laurent polynomial ring. This enables us to systematically increase the code distances of stabilizer codes while fixing the rate between encoded logical fermions and physical qubits. We identify a family of stabilizer codes suitable for fermion simulation, achieving code distances of d=2,3,4,5,6,7, allowing correction of any $\lfloor \frac{d-1}{2} \rfloor$-qubit error. In contrast to the traditional code concatenation approach, our method can increase the code distances without decreasing the (fermionic) code rate. In particular, we explicitly show all stabilizers and logical operators for codes with code distances of d=3,4,5. We provide syndromes for all Pauli errors and invent a syndrome-matching algorithm to compute code distances numerically.

• Hydrodynamics of a relativistic charged fluid in the presence of a periodically modulated chemical potential

  Nicolas Chagnet, Koenraad Schalm

  SciPost Phys. 16, 028 (2024) · published 24 January 2024 | Toggle abstract · pdf

  We study charged hydrodynamics in a periodic lattice background. Fluctuations are Bloch waves rather than single momentum Fourier modes. At boundaries of the unit cell where hydrodynamic fluctuations are formally degenerate with their Umklapped copy, level repulsion occurs. Novel mode mixings between charge, sound, and their Umklapped copies appear at finite chemical potential - both at zero and finite momentum. We provide explicit examples for an ionic lattice, i.e. a periodic external chemical potential, and verify our results with numerical computations in fluid-gravity duality.