相关论文: Deep learning and the Schr\"odinger equation

Neural networks (NNs) are employed to predict equations of state from a given isotropic pair potential using the virial expansion of the pressure. The NNs are trained with data from molecular dynamics simulations of monoatomic gases and…

We develop a deep learning algorithm for constructing globally accurate approximations to functional rational expectations equilibria of dynamic stochastic economies in the sequence space. We use deep neural networks to parameterize key…

We introduce a deep neural network (DNN) framework called the \textbf{r}eal-space \textbf{a}tomic \textbf{d}ecomposition \textbf{net}work (\textsc{radnet}), which is capable of making accurate polarization and static dielectric function…

Learning from data has led to a paradigm shift in computational materials science. In particular, it has been shown that neural networks can learn the potential energy surface and interatomic forces through examples, thus bypassing the…

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…

We introduce a new method, called CNNAS (convolutional neural networks for atomistic systems), for calculating the total energy of atomic systems which rivals the computational cost of empirical potentials while maintaining the accuracy of…

We compute the ground-state properties of fully polarized, trapped, one-dimensional fermionic systems interacting through a gaussian potential. We use an antisymmetric artificial neural network, or neural quantum state, as an ansatz for the…

Recently developed neural network-based wave function methods are capable of achieving state-of-the-art results for finding the ground state in real space. In this work, a neural network-based method is used to compute excited states. We…

We introduce a new family of trial wave-functions based on deep neural networks to solve the many-electron Schr\"odinger equation. The Pauli exclusion principle is dealt with explicitly to ensure that the trial wave-functions are physical.…

Deep potentials for molecular dynamics (MD) achieve first-principles accuracy at much lower computational cost. However, their use in large length- and time-scale simulations is limited by their lower speeds compared to analytical atomistic…

Understanding the properties of excited states of complex molecules is crucial for many chemical and physical processes. Calculating these properties is often significantly more resource-intensive than calculating their ground state…

Energy loss of energetic ions in solid is crucial in many field, and accurate prediction of the ion stopping power is a long-time goal. Though great efforts have been made, it is still very difficult to find a universal prediction model to…

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

Machine learning has the potential to revolutionize the field of molecular simulation through the development of efficient and accurate models of interatomic interactions. In particular, neural network models can describe interactions at…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

We present a physically-motivated topology of a deep neural network that can efficiently infer extensive parameters (such as energy, entropy, or number of particles) of arbitrarily large systems, doing so with O(N) scaling. We use a form of…

We present a hybrid quantum classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum…

Predicting the stability of crystals is one of the central problems in materials science. Today, density functional theory (DFT) calculations are the computational tool of choice to obtain energies of crystals with quantitative accuracy.…

Solving physics problems for which we know the equations, boundary conditions and symmetries can be done by deep learning. The constraints can be either imposed as terms in a loss function or used to formulate a neural ansatz. In the…

We demonstrate the capability of a convolutional deep neural network in predicting the nearest-neighbor energy of the 4x4 Ising model. Using its success at this task, we motivate the study of the larger 8x8 Ising model, showing that the…