相关论文: The MRChem multiresolution analysis code for molec…

This article reviews recent developments in multiresolution analysis which make it a powerful tool for the systematic treatment of the multiple length-scales inherent in the electronic structure of matter. Although the article focuses on…

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…

The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effect are strongest in the nuclear region, where the…

Instant machine learning predictions of molecular properties are desirable for materials design, but the predictive power of the methodology is mainly tested on well-known benchmark datasets. Here, we investigate the performance of machine…

We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…

Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…

We present the derivation, implementation, and analysis of a multiresolution adaptive grid framework for numerical simulations on octree-based 3D block-structured collocated grids with distributed computational architectures. Our approach…

An original multiplex scheme is introduced, which is based on Mallat's multiresolution formulation of wavelet systems. This system is adaptable and its implementation is well matched to digital signal processors and computers. The approach…

High-resolution simulations often rely on the Adaptive Mesh Resolution (AMR) technique to optimize memory consumption versus attainable precision. While this technique allows for dramatic improvements in terms of computing performance, the…

In wavelet based electron structure calculations introducing a new, finer resolution level is usually an expensive task, this is why often a two-level approximation is used with very fine starting resolution level. This process results in…

Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…

We introduce a goal-oriented strategy for multiscale computations performed using the Multiscale Finite Element Method (MsFEM). In a previous work, we have shown how to use, in the MsFEM framework, the concept of Constitutive Relation Error…

We introduce an electronic structure based representation for quantum machine learning (QML) of electronic properties throughout chemical compound space. The representation is constructed using computationally inexpensive ab initio…

Quantum error mitigation (QEM) strategies are essential for improving the precision and reliability of quantum chemistry algorithms on noisy intermediate-scale quantum devices. Reference-state error mitigation (REM) is a cost-effective…

Measurement fidelity matrices (MFMs) (also called error kernels) are a natural way to characterize state preparation and measurement errors in near-term quantum hardware. They can be employed in post processing to mitigate errors and…

The principle of Maximal Coding Rate Reduction (MCR$^2$) has recently been proposed as a training objective for learning discriminative low-dimensional structures intrinsic to high-dimensional data to allow for more robust training than…

Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…

The Coherent Multiplex is formalized and validated as a scalable, real-time system for identifying, analyzing, and visualizing coherence among multiple time series. Its architecture comprises a fast spectral similarity layer based on cosine…

In this paper, we present a finite element method (FEM) framework enhanced by an operator-adapted wavelet decomposition algorithm designed for the efficient analysis of multiscale electromagnetic problems. Usual adaptive FEM approaches,…

We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on…