相关论文: Machine Learning Diffusion Monte Carlo Energies

The distribution of absorbed dose in radionuclide therapy with Lu$^{177}$ can be approximated by convolving an image of the time-integrated activity distribution with a dose voxel kernel representing different tissue types. This fast but…

Accurate ab-initio prediction of electronic energies is very expensive for macromolecules by explicitly solving post-Hartree-Fock equations. We here exploit the physically justified local correlation feature in compact basis of small…

The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a {\bf fixed}…

Atomic force calculations within the variational and diffusion quantum Monte Carlo (VMC and DMC) methods are described. The advantages of calculating DMC forces with the "pure" rather than the "mixed" probability distribution are discussed.…

Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for…

DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…

A many-flavor electron gas (MFEG) in a semiconductor with a valley degeneracy ranging between 6 and 24 was analyzed using diffusion Monte Carlo (DMC) calculations. The DMC results compare well with an analytic expression derived by one of…

It has been recently shown that supervised machine learning (ML) algorithms can accurately and efficiently predict the long-time populations dynamics of dissipative quantum systems given only short-time population dynamics. In the present…

We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…

Fixed node diffusion quantum Monte Carlo (FN-DMC) is an increasingly used computational approach for investigating the electronic structure of molecules, solids, and surfaces with controllable accuracy. It stands out among equally accurate…

The diffusion quantum Monte Carlo method is extended to solve the old theoretical physics problem of many-electron atoms and ions in intense magnetic fields. The feature of our approach is the use of adiabatic approximation wave functions…

We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with…

We introduce a coarse-grained deep neural network model (CG-DNN) for liquid water that utilizes 50 rotational and translational invariant coordinates, and is trained exclusively against energies of ~30,000 bulk water configurations. Our…

Large Deep Neural Networks (DNNs) are the backbone of today's artificial intelligence due to their ability to make accurate predictions when being trained on huge datasets. With advancing technologies, such as the Internet of Things,…

The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…

We present two Diffusion Monte Carlo (DMC) algorithms for systems of ultracold quantum gases featuring synthetic spin-orbit interactions. The first one is a discrete spin generalization of the T- moves spin-orbit DMC, which provides an…

Training energy-based models (EBMs) on high-dimensional data can be both challenging and time-consuming, and there exists a noticeable gap in sample quality between EBMs and other generative frameworks like GANs and diffusion models. To…

Reliable theoretical predictions of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, belong to longstanding challenges of contemporary quantum chemistry. In this respect, the…

The dissociation energies of four transition metal dimers are determined using diffusion Monte Carlo. The Jastrow, CI, and molecular orbital parameters of the wave function are both partially and fully optimized with respect to the…

This study addresses the challenge of optimal power allocation in stochastic wireless networks by employing a Deep Reinforcement Learning (DRL) framework. Specifically, we design a Deep Q-Network (DQN) agent capable of learning adaptive…