相关论文: An adaptive configuration interaction approach for…
Finite element methods based on cut-cells are becoming increasingly popular because of their advantages over formulations based on body-fitted meshes for problems with moving interfaces. In such methods, the cells (or elements) which are…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
We derive an adaptive hierarchical method of estimating high dimensional probability density functions. We call this method of density estimation the "adaptive cluster expansion" or ACE for short. We present an application of this approach,…
Explainable AI (XAI) is an active research area to interpret a neural network's decision by ensuring transparency and trust in the task-specified learned models. Recently, perturbation-based model analysis has shown better interpretation,…
In the last few years, Intensity Interferometry (II) has made significant strides in achieving high-precision resolution of stellar objects at optical wavelengths. Despite these advancements, phase retrieval remains a major challenge due to…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…
Intensive reverberation mapping monitoring programs combine ground-based photometric observations from different telescopes, requiring intercalibration of lightcurves to reduce systematic instrumental differences. We present a new iterative…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
Experiments are the gold standard for causal inference. In many applications, experimental units can often be recruited or chosen sequentially, and the adaptive execution of such experiments may offer greatly improved inference of causal…
As the number of multiple-input multiple-output (MIMO) antennas increases drastically with the development towards 6G systems, channel state information (CSI) compression becomes crucial for mitigating feedback overhead. In recent years,…
High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify…
The Configuration Interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e+Be, e+Mg, e+Ca and e+Sr. These calculations were carried out in orbital spaces containing about…
Compliance plays a crucial role in manipulation, as it balances between the concurrent control of position and force under uncertainties. Yet compliance is often overlooked by today's visuomotor policies that solely focus on position…
To leverage deep learning for image aesthetics assessment, one critical but unsolved issue is how to seamlessly incorporate the information of image aspect ratios to learn more robust models. In this paper, an adaptive fractional dilated…
Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect…
This paper proposes a novel Adaptive Clustering-based Reduced-Order Modeling (ACROM) framework to significantly improve and extend the recent family of clustering-based reduced-order models (CROMs). This adaptive framework enables the…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…
Causal inference is fundamental across scientific disciplines, yet existing methods struggle to capture instantaneous, time-evolving causal relationships in complex, high-dimensional systems. In this paper, assimilative causal inference…