Related papers: Rimu.jl: Random integrators for many-body quantum …
Thermodynamic models are often vital when characterising complex systems, particularly natural gas, electrolyte, polymer, pharmaceutical and biological systems. However, their implementations have historically been abstruse and cumbersome,…
Model space quantum Monte Carlo (MSQMC) is an extension of full configuration interaction QMC (FCIQMC) that allows us to calculate quasi-degenerate and excited electronic states by sampling the effective Hamiltonian in the model space. We…
Riemannian manifold Hamiltonian Monte Carlo (RMHMC) is a powerful method of Bayesian inference that exploits underlying geometric information of the posterior distribution in order to efficiently traverse the parameter space. However, the…
Advancements in the implementation of quantum hardware have enabled the acquisition of data that are intractable for emulation with classical computers. The integration of classical machine learning (ML) algorithms with these data holds…
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…
Existing Image Manipulation Localization (IML) methods mostly rely heavily on task-specific designs, making them perform well only on the target IML task, while joint training on multiple IML tasks causes significant performance…
Medical image computing software is essential for identifying imaging biomarkers that can support diagnosis, prognosis, treatment planning, and clinical research. However, the lack of standardized, user-friendly, and reproducible software…
Simulating quantum many-body systems is a highly demanding task since the required resources grow exponentially with the dimension of the system. In the case of fermionic systems, this is even harder since nonlocal interactions emerge due…
Ab initio quantum Monte Carlo (QMC) is a stochastic approach for solving the many-body Schr\"odinger equation without resorting to one-body approximations. QMC algorithms are readily parallelizable via ensembles of $N_w$ walkers, making…
Biclustering is a data mining technique which searches for local patterns in numeric tabular data with main application in bioinformatics. This technique has shown promise in multiple areas, including development of biomarkers for cancer,…
Exact diagonalization (ED) is a cornerstone technique in quantum many-body physics, enabling precise solutions to the Schr\"odinger equation for interacting quantum systems. Despite its utility in studying ground states, excited states, and…
The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method for correlated many-electron systems, which is being increasingly applied in lattice models, atoms, molecules, and solids. Here we introduce the theory and…
Numerical modeling of fermionic many-body quantum systems presents similar challenges across various research domains, necessitating universal tools, including state-of-the-art machine learning techniques. Here, we introduce SOLAX, a Python…
The {\tt Macaulay2} package {\tt RandomMonomialIdeals} provides users with a set of tools that allow for the systematic generation and study of random monomial ideals. It also introduces new objects, Sample and Model, to allow for…
JuMP is an open-source modeling language that allows users to express a wide range of optimization problems (linear, mixed-integer, quadratic, conic-quadratic, semidefinite, and nonlinear) in a high-level, algebraic syntax. JuMP takes…
The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…
We introduce a Hamiltonian Monte Carlo (HMC) methodology based on a randomized selection of integration times, referred to as eHMC, where "e" stands for empirical. The approach relies on an offline calibration phase that leverages…
In this paper we introduce a novel quantifier elimination method for conjunctions of linear real arithmetic constraints. Our algorithm is based on the Fourier-Motzkin variable elimination procedure, but by case splitting we are able to…
We discuss finite temperature quantum Monte Carlo methods in the framework of the interacting nuclear shell model. The methods are based on a representation of the imaginary-time many-body propagator as a superposition of one-body…
We introduce a Markov Chain Monte Carlo (MCMC) algorithm that dramatically accelerates the simulation of quantum many-body systems, a grand challenge in computational science. State-of-the-art methods for these problems are severely limited…