相关论文: Neural network variational Monte Carlo for positro…

A dynamical system obtains a wide variety of kinetic realizations, which is advantageous for the analysis of biochemical systems. A reaction network, derived from a dynamical system, may or may not possess some properties needed for a…

We study the nodal properties of many-body eigenstates of stationary Schr\"odinger equation that affect the accuracy of real-space quantum Monte Carlo calculations. In particular, we introduce weighted nodal domain averages that provide a…

We present a new variational method for investigating the ground state and out of equilibrium dynamics of quantum many-body bosonic and fermionic systems. Our approach is based on constructing variational wavefunctions which extend Gaussian…

We introduce FENNIX (Force-Field-Enhanced Neural Network InteraXions), a hybrid approach between machine-learning and force-fields. We leverage state-of-the-art equivariant neural networks to predict local energy contributions and multiple…

A diffusion Monte Carlo algorithm is introduced that can determine the correct nodal structure of the wave function of a few-fermion system and its ground-state energy without an uncontrolled bias. This is achieved by confining signed…

We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave…

Numerically simulating spinful, fermionic systems is of great interest from the perspective of condensed matter physics. However, the exponential growth of the Hilbert space dimension with system size renders an exact parameterization of…

State-of-the-art machine learning techniques promise to become a powerful tool in statistical mechanics via their capacity to distinguish different phases of matter in an automated way. Here we demonstrate that convolutional neural networks…

A new variational technique for investigation of the ground state and correlation functions in 1D quantum magnets is proposed. A spin Hamiltonian is reduced to a fermionic representation by the Jordan-Wigner transformation. The ground state…

We developed a deep generative model-based variational free energy approach to the equations of state of dense hydrogen. We employ a normalizing flow network to model the proton Boltzmann distribution and a fermionic neural network to model…

Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…

[New and updated results were published in Nature Chemistry, doi:10.1038/s41557-020-0544-y.] The electronic Schr\"odinger equation describes fundamental properties of molecules and materials, but can only be solved analytically for the…

Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…

This paper has proposed a new baseline deep learning model of more benefits for image classification. Different from the convolutional neural network(CNN) practice where filters are trained by back propagation to represent different…

Binding energy is a fundamental thermodynamic property that governs molecular interactions, playing a crucial role in fields such as healthcare and the natural sciences. It is particularly relevant in drug development, vaccine design, and…

Atom-ion hybrid systems are promising platforms for the quantum simulation of polaron physics in certain quantum materials. Here, we investigate the ionic Fermi polaron, a charged impurity in a polarized Fermi bath, at zero temperature…

We calculate the mass spectrum and the structure of the positronium system at a strong coupling in a basis light-front approach. We start from the light-front QED Hamiltonian and retain one dynamical photon in our basis. We perform the…

Neural-network quantum states offer a flexible route to compact many-electron wave functions, but their practical accuracy depends strongly on how fermionic antisymmetry, electron correlation, and optimization noise are treated. Here we…

Motivated by recent experimental progress in the context of ultra-cold multi-color fermionic atoms in optical lattices, we have investigated the properties of the SU($N$) Heisenberg chain with totally antisymmetric irreducible…

Establishing a predictive ab initio method for solid systems is one of the fundamental goals in condensed matter physics and computational materials science. The central challenge is how to encode a highly-complex quantum-many-body wave…