相关论文: Analytical Nuclear Gradients for the Multiconfigur…
In this work, we present a multiple-scale perturbation technique suitable for the study of open quantum systems, which is easy to implement and in few iterative steps allows us to find excellent approximate solutions. For any time-local…
A new Quantum Monte-Carlo (QMC) approach is proposed to investigate low-lying states of nuclei within the shell model. The formalism relies on a variational symmetry-restored wave-function to guide the underlying Brownian motion. Sign/phase…
Full Configuration Interaction Quantum Monte Carlo (FCIQMC) has been effectively applied to very large configuration interaction (CI) problems, and was recently adapted for use as an active space solver and combined with orbital…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
We present a novel way to predict molecular conformers through a simple formulation that sidesteps many of the heuristics of prior works and achieves state of the art results by using the advantages of scale. By training a diffusion…
In this work, we develop a size extensive Auxiliary-Field Quantum Monte Carlo (AFQMC) approach that scales as $O(N^5)$ for local energy evaluation by treating the Coupled Cluster Singles and Doubles (CCSD) trial wavefunctions…
This series of papers has two broader aims: 1) Construct a theory for multi-partite open quantum systems comprising several layers of structure with self-consistent back-actions. Develop the graded influence action formalism…
An analytical gradient theory for single-state N-electron valence state perturbation theory (NEVPT2), using both strongly contracted (SC) and partially contracted (PC) internal contraction schemes, is developed. We demonstrate the utility…
We apply pulsed-field-gradient NMR (PFG NMR) technique to measure the translational diffusion for both uncharged and charged polysaccharide (Ficoll70) in water. Analysis of the data indicate that NMR signal attenuation above a certain…
Analyses of the galaxy N-Point Correlation Functions (NPCFs) have a large number of degrees of freedom, meaning one cannot directly estimate an invertible covariance matrix purely from mock catalogs, as has been the standard approach for…
Efficient ways to prepare fermionic ground states on quantum computers are in high demand and different techniques have been developed over the last years. Despite having a vast set of methods, it is still unclear which method performs well…
Semiconductor nano-crystals, known as quantum dots (QDs), have attracted significant attention for their unique fluorescence properties. Under continuous excitation, QDs emit photons with intricate intensity fluctuation: the intensity of…
High parton densities in ultra-relativistic nuclear collisions suggest a description of these collisions wherein the high energy nuclear wavefunctions and the initial stages of the nuclear collision are dominated by classical fields. This…
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a…
We explore the industrial and scientific applicability of the VQE-LSTM framework by integrating meta-learning with GPU accelerated quantum simulation using NVIDIA's CUDA-Q (CUDAQ) platform. This work demonstrates how an LSTM-FC…
New data acquisition technologies allow one to gather huge amounts of data that are best represented as functional data. In this setting, profile monitoring assesses the stability over time of both univariate and multivariate functional…
Collective excitations in fermionic systems play a crucial role in determining their physical properties. An important challenge is to develop efficient theoretical approaches for describing these excitations and their coupling to fermionic…
We introduce regular series expansion for weakly- and moderately-correlated fermionic systems, based on Fluctuating Local Field approach. The method relies on the explicit account of leading fluctuating mode(s) and is therefore suitable for…
A multi-fidelity regression model is proposed for combining multiple datasets with different fidelities, particularly abundant low-fidelity data and scarce high-fidelity observations. The model builds upon recent multi-fidelity frameworks…