相关论文: Deep neural network solution of the electronic Sch…
The simulation of quantum many-body systems poses a significant challenge in physics due to the exponential scaling of Hilbert space with the number of particles. Traditional methods often struggle with large system sizes and frustrated…
Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
We present a multidimensional deep learning implementation of a stochastic branching algorithm for the numerical solution of fully nonlinear PDEs. This approach is designed to tackle functional nonlinearities involving gradient terms of any…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\"odinger equation is mapped onto a…
A novel modified nonlinear Schr\"odinger equation is presented. Through a travelling wave ansatz, the equation is transformed into a nonlinear ODE which is then solved exactly and analytically. The soliton solution is characterised in terms…
Accurate simulation of atomic systems has the potential to revolutionize the design of molecules and materials. Unfortunately, exact solutions of the Schr\"odinger equation scale as O(N!) and remain inaccessible for systems with more than a…
Quantum chemical calculations of the ground-state properties of positron-molecule complexes are challenging. The main difficulty lies in employing an appropriate basis set for representing the coalescence between electrons and a positron.…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
The full-dimensional time-dependent Schrodinger equation for the electronic dynamics of single-electron systems in intense external fields is solved directly using a discrete method. Our approach combines the finite-difference and Lagrange…
We formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials…
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…
Solving the intricate quantum behavior of interacting particles is key to unlocking the mysteries of condensed matter, but capturing their complex correlations across different scales remains a monumental challenge. We introduce a neural…
Deep neural networks (DNNs) have achieved exceptional performance across various fields by learning complex, nonlinear mappings from large-scale datasets. However, they face challenges such as high memory requirements and computational…
The electronic Schr\"odinger equation describes the motion of N electrons under Coulomb interaction forces in a field of clamped nuclei. The solutions of this equation, the electronic wavefunctions, depend on 3N variables, three spatial…
In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by numerically solving the electronic many-body Schr\"odinger…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…
We present a novel approach that allows to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric enthalpy functional, where the coupling with the…