相关论文: Analytical Nuclear Gradients for the Multiconfigur…

We dress atoms with multiple-radiofrequency fields and investigate the spectrum of transitions driven by an additional probe field. A complete theoretical description of this rich spectrum is presented, in which we find allowed transitions…

We propose a framework for simulating the real-time dynamics of quantum field theories (QFTs) using continuous-variable quantum computing (CVQC). Focusing on ($1+1$)-dimensional $\varphi^4$ scalar field theory, the approach employs the…

Decoding the self-assembly mechanism of metal-organic frameworks is a crucial step in reducing trial-and-error tests in their synthesis protocols. Atomistic simulations have proven essential in revealing molecular-level features of MOF…

We present a reduced-scaling auxiliary-field quantum Monte Carlo (AFQMC) framework designed for large molecular systems and ensembles, with or without coupling to optical cavities. Our approach leverages the natural block sparsity of…

We propose a novel architecture called the Multi-view Self-Constructing Graph Convolutional Networks (MSCG-Net) for semantic segmentation. Building on the recently proposed Self-Constructing Graph (SCG) module, which makes use of learnable…

We have developed a perturbative method to model the resonant ionization of atomic systems in fluctuating laser fields. The perturbative method is based on an expansion in terms of the multitime cumulants, a suitable combination of moments…

We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $|0 \rangle$. We show that the energies obtained along the…

We present a novel application of the multi-modal, multi-level quantum complex exponential least squares (MM-QCELS) algorithm, a state-of-the-art, early fault-tolerant quantum phase estimation (QPE) technique, to the simulation and analysis…

Many communication-efficient variants of SGD use gradient quantization schemes. These schemes are often heuristic and fixed over the course of training. We empirically observe that the statistics of gradients of deep models change during…

Compositionally graded alloys (CGAs) are often proposed for use in structural components where the combination of two or more alloys within a single part can yield substantial enhancement in performance and functionality. For these…

In this paper, we present an adaptive algorithm to construct response surface approximations of high-fidelity models using a hierarchy of lower fidelity models. Our algorithm is based on multi-index stochastic collocation and automatically…

We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We…

A general self-consistency approach allows a thorough treatment of the corrections to the standard mean-field approximation (MFA). The natural extension of standard MFA with the help of a cumulant expansion leads to a new point of view on…

We investigate the influence of the adjustment procedure and the set of measured observables on the properties and predictive power of relativistic self-consistent mean-field models for the nuclear ground state. These studies are performed…

A paramount goal in the field of nuclear physics is to unify ab-initio treatments of bound and unbound states. The position-space quantum Monte Carlo (QMC) methods have a long history of successful bound state calculations in light systems…

For optimal accuracy, auxiliary-field quantum Monte Carlo (AFQMC) requires trial states consisting of multiple Slater determinants. We develop an efficient algorithm to select the determinants from an AFQMC random walk eliminating the need…

The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method for correlated many-electron systems, which is being increasingly applied in lattice models, atoms, molecules, and solids. Here we introduce the theory and…

Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflecting the electronic distinctness of electrode and…

A quantum statistical model of nuclear multifragmentation is proposed. The recurrence equation method used within the canonical ensemble makes the model solvable and transparent to physical assumptions and allows to get results without…

Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…