相关论文: Third-order many-body expansion of OSV-MP2 wavefun…

High-order perturbative $\textit{ab initio}$ calculations are challenging due to the rapidly growing configuration space and the difficulty of assessing convergence. In this letter, we introduce perturbation theory quantum Monte Carlo…

The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…

The high computational scaling with the number of correlated electrons and the size of the basis set is a bottleneck which limits applications of coupled cluster (CC) algorithms. This is particularly so for calculations based on 2- or…

Multiscale entropy (MSE) is a widely-used tool to analyze biomedical signals. It was proposed to overcome the deficiencies of conventional entropy methods when quantifying the complexity of time series. However, MSE is undefined for very…

We present a scalable scheme to design optimized soft pulses and pulse sequences for coherent control of interacting quantum many-body systems. The scheme is based on the cluster expansion and the time dependent perturbation theory…

The Mixture of Experts (MoE) architecture is an important method for scaling Large Language Models (LLMs). It increases model capacity while keeping computation cost low. However, the ultra-large MoE models still have hundreds of billions…

Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…

Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…

The multi-layer multi-configurational time-dependent Hartree (MCTDH) in optimized second quantization representation (oSQR) approach combines the tensor contraction scheme of the multi-layer MCTDH approach with the use of an optimized…

We propose an efficient algorithm for the evaluation of the potential and its gradient of gravitational/electrostatic $N$-body systems, which we call particle mesh multipole method (PMMM or PM$^3$). PMMM can be understood both as an…

We develop a multilevel approach to compute approximate solutions to backward differential equations (BSDEs). The fully implementable algorithm of our multilevel scheme constructs sequential martingale control variates along a sequence of…

This paper proposes high-order accurate well-balanced (WB) energy stable (ES) adaptive moving mesh finite difference schemes for the shallow water equations (SWEs) with non-flat bottom topography. To enable the construction of the ES…

Multimodal magnetic resonance imaging (MRI) provides complementary information for sub-region analysis of brain tumors. Plenty of methods have been proposed for automatic brain tumor segmentation using four common MRI modalities and…

To enhance the positioning and tracking performance of dynamic user equipment (UE) in wideband millimeter-wave (mmWave) systems, we propose a novel positioning error lower bound (PELB)-driven ping-pong positioning framework, where the base…

The integration of quantum chemical methods with high-performance computing is indispensable for handling large systems with modest accuracy or even small systems but with high accuracy. Continuing with the unified implementation of…

Recently a new class of numerical integration methods -- ``mixed variable symplectic integrators'' -- has been introduced for studying long-term evolution in the conservative gravitational few-body problem. These integrators are an order of…

A common way to evaluate electronic integrals for polyatomic molecules is to use Becke's partitioning scheme [J. Chem. Phys.88, 2547 (1988)] in conjunction with overlapping grids centered at each atomic site. The Becke scheme was designed…

We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…

Many-body perturbation theory (MBPT) based on Green's functions and Feynman diagrams provides a fundamental theoretical framework for various \emph{ab initio} computational approaches in molecular and materials science, including the random…

This letter investigates the uplink of a multi-user millimeter wave (mmWave) system, where the base station (BS) is equipped with a massive multiple-input multiple-output (MIMO) array and resolution-adaptive analog-to-digital converters…