相关论文: Implementation of the H-$\phi$ formulation in COMS…
Quantum simulation provides a powerful route for exploring many-body phenomena beyond the capabilities of classical computation. Existing approaches typically proceed in the forward direction: a model Hamiltonian is specified, implemented…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
We present the problem of approximating the time-evolution operator $e^{-i\hat{H}t}$ to error $\epsilon$, where the Hamiltonian $\hat{H}=(\langle G|\otimes\hat{\mathcal{I}})\hat{U}(|G\rangle\otimes\hat{\mathcal{I}})$ is the projection of a…
AIMS: We develop an optimization principle for computing stationary MHD equilibria. METHODS: Our code for the self-consistent computation of the coronal magnetic fields and the coronal plasma uses non-force-free MHD equilibria. Previous…
This paper presents a novel p-adaptive, high-order mesh-free framework for the accurate and efficient simulation of fluid flows in complex geometries. High-order differential operators are constructed locally for arbitrary node…
Reduced-order models that accurately abstract high fidelity models and enable faster simulation is vital for real-time, model-based diagnosis applications. In this paper, we outline a novel hybrid modeling approach that combines machine…
We introduce a new framework for the low-energy nuclear structure calculations, which describes the single-particle wave function as a superposition of localized Gaussians. It is a hybrid of the Hartree-Fock and antisymmetrized molecular…
In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decomposing the two-electron integrals into tensor hypercontraction…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
Designing superconducting quantum hardware requires simulation tools that can account for various deviations from ideal scenarios. This, in turn, requires approaches that automatically detect certain structures and leverage them to make the…
In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…
Shielding sensitive scientific and medical devices from the magnetic field environment is one of the promising applications of superconductors. Magnetic field concentration by superconducting magnetic lenses is the opposite phenomenon…
In micromagnetic simulations, the demagnetization field is by far the computationally most expensive field component and often a limiting factor in large multilayer systems. We present an exact method to calculate the demagnetization field…
The Fermi-Hubbard model is a fundamental model in condensed matter physics that describes strongly correlated electrons. On the other hand, quantum computers are emerging as powerful tools for exploring the complex dynamics of these quantum…
Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional approach, require an initial guess for the molecular orbitals. The quality of the initial guess has a significant impact on the speed of…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
Simulating dynamics of physical systems is a key application of quantum computing, with potential impact in fields such as condensed matter physics and quantum chemistry. However, current quantum algorithms for Hamiltonian simulation yield…
In this work we propose and analyze a novel Hybrid High-Order discretization of a class of (linear and) nonlinear elasticity models in the small deformation regime which are of common use in solid mechanics. The proposed method is valid in…