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

We employ the MultiConfiguraional Time-Dependent Hartree for Bosons (MCTDHB) method to study excited states of interacting Bose-Einstein condensates confined by harmonic and double-well trap potentials. Two approaches to access excitations,…

Numerical studies are presented to assess error estimates for a separable (Hartree) approximation for dynamically evolving composite quantum systems which exhibit distinct scales defined by their mass and frequency ratios. The relevant…

Accurate electronic structure calculations might be one of the most anticipated applications of quantum computing.The recent landscape of quantum simulations within the Hartree-Fock approximation raises the prospect of substantial theory…

The multiconfiguration methods are widely used by quantum physicists and chemists for numerical approximation of the many electron Schr\"odinger equation. Recently, first mathematically rigorous results were obtained on the time-dependent…

We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…

We examine the effect of accuracy of high-order spectral element methods, with or without adaptive mesh refinement (AMR), in the context of a classical configuration of magnetic reconnection in two space dimensions, the so-called…

We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron…

We present a digital quantum computation of two-hadron scattering in a $Z_2$ lattice gauge theory in 1+1 dimensions. We prepare well-separated single-particle wave packets with desired momentum-space wavefunctions, and simulate their…

We present a formulation and numerical algorithm to extend the scheme for grey radiation magneto-hydrodynamics (MHD) developed by Jiang (2021) to include the frequency dependence via the multi-group approach. The entire frequency space can…

We develop a new algorithm based on the time-dependent variational principle applied to matrix product states to efficiently simulate the real- and imaginary time dynamics for infinite one-dimensional quantum lattice systems. This…

We devise a numerical scheme for the time evolution of matrix product operators by adapting the time-dependent variational principle for matrix product states [J. Haegeman et al, Phys. Rev. B 94, 165116 (2016)]. A simple augmentation of the…

We extend the finite-temperature Keldysh non-equilibrium coupled cluster theory (Keldysh-CC) [{\it J. Chem. Theory Comput.} \textbf{2019}, 15, 6137-6253] to include a time-dependent orbital basis. When chosen to minimize the action, such a…

The auxiliary field diffusion Monte Carlo method uses imaginary-time projection techniques to accurately solve the ground-state wave function of atomic nuclei and infinite nuclear matter. In this work, we present a novel representation of…

We investigate the numerical stability of time-dependent coupled-cluster theory for many-electron dynamics in intense laser pulses, comparing two coupled-cluster formulations with full configuration interaction theory. Our numerical…

Coupled nonlinear Schr\"odinger equations model various physical phenomena, such as wave propagation in nonlinear optics, multi-component Bose-Einstein condensates, and shallow water waves. Despite their extensive applications, analytical…

We present a novel implicit scheme for the numerical solution of time-dependent conservation laws. The core idea of the presented method is to exploit and approximate the mixed spatial-temporal derivative of the solution that occurs…

We develop and apply the multi-layer multi-configuration time-dependent Hartree method for bosons, which represents an ab initio method for investigating the non-equilibrium quantum dynamics of multi-species bosonic systems. Its multi-layer…

Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…

Hybrid high-order (HHO) methods are numerical methods characterized by several interesting properties such as local conservativity, geometric flexibility and high-order accuracy. Here, HHO schemes are studied for the space…

Molecular dynamics simulations yield large amounts of trajectory data. For their durable storage and accessibility an efficient compression algorithm is paramount. State of the art domain-specific algorithms combine quantization, Huffman…