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This work develops a new open source API and software package called \textit{SymPhas} for simulations of phase-field, phase-field crystal and reaction-diffusion models, supporting up to three dimensions and an arbitrary number of fields.…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation…
Existing open-source modeling frameworks dedicated to energy systems optimization typically utilize (mixed-integer) linear programming ((MI)LP) formulations, which lack modeling freedom for technical system design and operation. We present…
Finite-Hamiltonian impurity solvers provide direct real-frequency spectra and a natural route to enlarged impurity Hamiltonians, but their applicability is limited by the rapid Hilbert-space growth with the number of bath or other added…
Strongly correlated quantum impurities under periodic driving can exhibit emergent non-Hermitian phenomena, yet a microscopic understanding has been lacking. We introduce an auxiliary-fermion framework that captures the bath's spin-orbit…
Quantum low-density parity-check (LDPC) codes, a class of quantum error correcting codes, are considered a blueprint for scalable quantum circuits. To use these codes, one needs efficient decoding algorithms. In the classical setting, there…
Providing entanglement for the design of quantum technologies in the presence of noise constitutes today's main challenge in quantum information science. A framework is required that assesses the build-up of entanglement in realistic…
The finite element method offers attractive methods for the numerical solution of coupled field problems arising in sensors and actuator simulations of various physical domains, like electrodynamics, mechanics, and thermodynamics. With this…
The electronic properties of two-dimensional (2D) materials depend sensitively on the underlying atomic arrangement down to the monolayer level. Here we present a novel strategy for the determination of the band gap and complex dielectric…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
We introduce a data-informed quantum-classical dynamics (DIQCD) approach for predicting the evolution of an open quantum system. The equation of motion in DIQCD is a Lindblad equation with a flexible, time-dependent Hamiltonian that can be…
The path integral formalism is the building block of many powerful numerical methods for quantum impurity problems. However, existing fermionic path integral based numerical calculations have only been performed in either the imaginary-time…
We present a fault-tolerant universal quantum computing architecture based on a code concatenation of biased-noise qubits and the parity architecture. The parity architecture can be understood as an LDPC code tailored specifically to obtain…
The set of externally visible properties associated with process variables in the Experimental Physics and Industrial Control System (EPICS) is predefined in the EPICS base distribution and is therefore not extensible by plug-compatible…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Non-reciprocal propagation of energy and information is fundamental to a wide range of quantum technology applications. In this work, we explore the quantum many-body dynamics of a qubit ensemble coupled to a shared bath that mediates…
Quantized Neural Networks (QNN) with extremely low-bitwidth data have proven promising in efficient storage and computation on edge devices. To further reduce the accuracy drop while increasing speedup, layer-wise mixed-precision…
We describe an open-source implementation of the continuous-time hybridization-expansion quantum Monte Carlo method for impurity models with general instantaneous two-body interactions and complex hybridization functions. The code is built…
Dirac $\delta-$ distributionally sourced differential equations emerge in many dynamical physical systems from machine learning, finance, neuroscience, and seismology to black hole perturbation theory. These systems lack exact analytical…