相关论文: Implementation of the H-$\phi$ formulation in COMS…
To efficiently implement many-qubit gates for use in quantum simulations on quantum computers we develop and present methods reexpressing exp[-i (H_1 + H_2 + ...) \Delta t] as a product of factors exp[-i H_1 \Delta t], exp[-i H_2 \Delta t],…
Numerical methods for modeling thin-film magnetization are primarily focused on computing the current density distribution. The highly nonlinear current-voltage characteristic of type-II superconductors significantly complicates the…
This paper proposes a novel higher-order multi-scale (HOMS) computational method, which is highly targeted for efficient, high-accuracy and low-computational-cost simulation of hygro-thermo-mechanical (H-T-M) coupling problems in…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
Recent work has deployed linear combinations of unitaries techniques to reduce the cost of fault-tolerant quantum simulations of correlated electron models. Here, we show that one can sometimes improve upon those results with optimized…
The numerical simulation of electromagnetic transients in fusion devices is essential for analyzing plasma stability and disruptive events. However, it remains computationally demanding due to the large-scale dense systems arising from…
We investigate the coupling factor $\phi_\mu$ that quantifies the magnetic flux $\Phi$ per magnetic moment $\mu$ of a point-like magnetic dipole that couples to a superconducting quantum interference device (SQUID). Representing the dipole…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
High temperature superconducting (HTS) bulks can be magnetized to become powerful trapped field magnets (TFMs), which are promising for high-performance electrical applications. To magnetize such TFMs, pulsed field magnetization (PFM) is…
The slave-boson mean-field method is used to study the two-dimensional Hubbard model. A magnetic phase diagram allowing for paramagnetism, weak- and strong ferromagnetism and antiferromagnetism, including all continuous and first-order…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
Product formula methods, particularly the second-order Suzuki decomposition, are an important tool for simulating quantum dynamics on quantum computers due to their simplicity and unitarity preservation. While higher-order schemes have been…
High-fidelity physics simulations are powerful tools in the design and optimization of charged particle accelerators. However, the computational burden of these simulations often limits their use in practice for design optimization and…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
We present numerical experiments for geophysics electromagnetic (EM) modeling based upon high-order edge elements and supervised $h+p$ refinement approaches on massively parallel computers. Our high-order $h+p$ refinement strategy is based…
In this paper, we propose the Reduced Order Hysteretic Magnetization (ROHM) model to describe the magnetization and instantaneous power loss of composite superconductors subject to time-varying magnetic fields. Once the parameters of the…
We describe a simple method for simulating time-independent Hamiltonian $H$ that could be decomposed as $H = \sum_{i=1}^m H_i$ where each $H_i$ can be efficiently simulated. Approaches relying on product formula generally work by splitting…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of…