相关论文: Many-Body Expanded Full Configuration Interaction.…
The resolution of Brownian motion in simulations of micro-particle suspensions can be crucial to reproducing the correct dynamics of individual particles, as well as providing an accurate characterisation of suspension properties. Including…
We present a family of many-body models which are exactly solvable analytically. The models are an extended n-body interaction Lipkin-Meshkov-Glick model which considers spin-flip terms which are associated with the interaction of an…
Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the…
To analyze quantum many-body Hamiltonians, recently, machine learning techniques have been shown to be quite useful and powerful. However, the applicability of such machine learning solvers is still limited. Here, we propose schemes that…
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…
The simulation of multi-body systems with frictional contacts is a fundamental tool for many fields, such as robotics, computer graphics, and mechanics. Hard frictional contacts are particularly troublesome to simulate because they make the…
The Fast Multipole Method (FMM) offers an acceleration for pairwise interaction calculation, known as $N$-body problems, from $\mathcal{O}(N^2)$ to $\mathcal{O}(N)$ with $N$ particles. This has brought dramatic increase in the capability of…
Energy-based fragmentation methods approximate the potential energy of a molecular system as a sum of contribution terms built from the energies of particular subsystems. Some such methods reduce to truncations of the many-body expansion…
By combining extrapolated selected configuration interaction (sCI) energies obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm with the recently proposed short-range…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
Strongly correlated Fermi system plays a fundamental role in very different areas of physics, from neutron stars, quark-gluon plasmas, to high temperature superconductors. Despite the broad applicability, it is notoriously difficult to be…
We extend the FE-DMN method to fully coupled thermomechanical two-scale simulations of composite materials. In particular, every Gauss point of the macroscopic finite element model is equipped with a deep material network (DMN). Such a DMN…
The interplay of disorder and strong correlations in quantum many-body systems remains an open question. That is despite much progress made in recent years with ultracold atoms in optical lattices to better understand phenomena such as…
Highly oscillatory differential equations present significant challenges in numerical treatments. The Modulated Fourier Expansion (MFE), used as an ansatz, is a commonly employed tool as a numerical approximation method. In this article,…
Causal inference has recently gained notable attention across various fields like biology, healthcare, and environmental science, especially within explainable artificial intelligence (xAI) systems, for uncovering the causal relationships…
Human brains exhibit highly organized multiscale neurophysiological dynamics. Understanding those dynamic changes and the neuronal networks involved is critical for understanding how the brain functions in health and disease. Functional…
In this work we develop a complete variational many-body theory for a system of $N$ trapped bosons interacting via a general two-body potential. In this theory both the many-body basis functions {\em and} the respective expansion…
The accurate description of electron correlation is a central challenge in computational chemistry, with selected configuration interaction (SCI) emerging as a powerful tool to approach the full CI limit. While recent machine learning (ML)…
The potential energy curve of the F$_2$ molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable (the first and second…
Non-perturbative aspects of the quantum many-body problem are revisited, discussed and advanced in the equation of motion framework. We compare the approach to the two-fermion response function truncated on the two-body level by the cluster…