相关论文: $\mathbb{i}$CAS: Imposed Automatic Selection and L…
We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term…
With the upcoming launch of large constellations of satellites in the low-Earth orbit (LEO) region it will become important to organize the physical space occupied by the different operating satellites in order to minimize critical…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
We present Automatic Laplace Collapsed Sampling (ALCS), a general framework for marginalising latent parameters in Bayesian models using automatic differentiation, which we combine with nested sampling to explore the hyperparameter space in…
One of the key challenges of quantum-chemical multi-configuration methods is the necessity to manually select orbitals for the active space. This selection requires both expertise and experience and can therefore impose severe limitations…
Many real-world reinforcement learning problems have a hierarchical nature, and often exhibit some degree of partial observability. While hierarchy and partial observability are usually tackled separately (for instance by combining…
Amortized variational inference is an often employed framework in simulation-based inference that produces a posterior approximation that can be rapidly computed given any new observation. Unfortunately, there are few guarantees about the…
Cochlear implants (CIs) are neural prosthetics used to treat patients with severe-to-profound hearing loss. Patient-specific modeling of CI stimulation of the auditory nerve fiber (ANFs) can help audiologists improve the CI programming.…
Out-of-Time-Order Correlators (OTOCs) quantify quantum information scrambling, but their connection to localized phase-space structures, such as chemical transition states, requires formal development. We derive a leading-order…
Recently a new kind of approximation to continuum topological spaces has been introduced, the approximating spaces being partially ordered sets (posets) with a finite or at most a countable number of points. The partial order endows a poset…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
We have recently developed the \textit{constraint} coordinate-momentum \textit{phase space} (CPS) formulation for finite-state quantum systems. It has been implemented for the electronic subsystem in nonadiabatic transition dynamics to…
In this paper, we consider the robust beamforming design in a reconfigurable intelligent surface (RIS)-aided cell-free (CF) system considering the channel state information (CSI) uncertainties of both the direct channels and cascaded…
Metal-organic frameworks (MOFs) are a class of important crystalline and highly porous materials whose hierarchical geometry and chemistry hinder interpretable predictions in materials properties. Commutative algebra is a branch of abstract…
Exploring the possibility that fundamental constants of Nature might vary temporally or spatially constitutes one of the key science drivers for the European Southern Observatory's ESPRESSO spectrograph on the VLT and for the HIRES…
Feature selection is a process of choosing a subset of relevant features so that the quality of prediction models can be improved. An extensive body of work exists on information-theoretic feature selection, based on maximizing Mutual…
The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a hierarchy of X2C schemes with systematic…
We have developed a couple of optimal damping algorithms (ODAs) for unrestricted Hartree-Fock (UHF) calculations of open-shell molecular systems. A series of equations were derived for both concurrent and alternate constructions of alpha-…
Interstellar objects (ISOs), astronomical objects not gravitationally bound to the sun, could present valuable opportunities to advance our understanding of the universe's formation and composition. In response to the unpredictable nature…