相关论文: The multi-configurational time-dependent Hartree a…

In this paper, we propose an efficient approach for the compression and representation of volumetric data utilizing coordinate-based networks and multi-resolution hash encoding. Efficient compression of volumetric data is crucial for…

Imaginary-time evolution, an important technique in tensor network and quantum Monte Carlo algorithms on classical computers, has recently been adapted to quantum computing. In this study, we focus on probabilistic imaginary-time evolution…

We propose a new method for the efficient approximation of a class of highly oscillatory weighted integrals where the oscillatory function depends on the frequency parameter $\omega \geq 0$, typically varying in a large interval. Our…

We study an architecture for fault-tolerant measurement-based quantum computation (FT-MBQC) over optically-networked trapped-ion modules. The architecture is implemented with a finite number of modules and ions per module, and leverages…

We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…

Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree-Fock and density functional…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

We present two different strategies for developing a quantum information science platform, based on our experimental results with magnetic microtrap arrays on a magnetic-film atom chip. The first strategy aims for mesoscopic ensemble qubits…

This work considers numerical methods for the time-dependent Schr\"{o}dinger equation of incommensurate systems. By using a plane wave method for spatial discretization, the incommensurate problem is lifted to a higher dimension that…

This paper develops and analyzes an optimal-order semi-discrete scheme and its fully discrete finite element approximation for nonlinear stochastic elastic wave equations with multiplicative noise. A non-standard time-stepping scheme is…

The application of the optimized expansion for the quantum-mechanical propagation in the anharmonic potential $\lambda x^4$ is discussed for real and imaginary time. The first order results in the imaginary time formalism provide…

A hybrid stochastic-deterministic approach for computing the second-order perturbative contribution $E^{(2)}$ within multireference perturbation theory (MRPT) is presented. The idea at the heart of our hybrid scheme --- based on a…

Scattering and transition amplitudes with three-hadron final states play an important role in nuclear and particle physics. However, predicting such quantities using numerical Lattice QCD is very difficult, in part because of the effects of…

We develop a time-dependent multi-group multidimensional relativistic radiative transfer code, which is required to numerically investigate radiation from relativistic fluids involved in, e.g., gamma-ray bursts and active galactic nuclei.…

A unified view on linear response of interacting systems utilizing multicongurational time-dependent Hartree methods is presented. The cases of one-particle and two-particle response operators for identical particles and up to all-system…

Multiphase flows frequently occur in many important engineering and scientific applications, but modeling of such flows is a rather challenging task due to complex interfacial dynamics between different phases, let alone if the flow is…

We present a systematically improvable tensor hypercontraction (THC) factorization based on interpolative separable density fitting (ISDF). We illustrate algorithmic details to achieve this within the framework of Becke's atom-centered…

Simulating the time evolution of quantum field theories given some Hamiltonian $H$ requires developing algorithms for implementing the unitary operator e^{-iHt}. A variety of techniques exist that accomplish this task, with the most common…

We present and test a new numerical method to determine second-order Lagrangian displacement fields in the context of modified gravity (MG) theories. We start from the extension of Lagrangian Perturbation Theory to a class of MG models that…

The investigation of the nonequilibrium quantum dynamics of bosonic many-body systems is very challenging due to the excessively growing Hilbert space and poses a major problem for their theoretical description and simulation. We present a…