相关论文: Deep neural network solution of the electronic Sch…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

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…

A new approach to find exact solutions to one--dimensional quantum mechanical systems is devised. The scheme is based on the introduction of a potential function for the wavefunction, and the equation it satisfies. We recover known…

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…

Studies aimed at understanding the global properties of the hyperpolarizabilities have focused on identifying universal properties when the hyperpolarizabilities are at the fundamental limit. These studies have taken two complimentary…

In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…

Algebraic multigrid (AMG) methods are among the most efficient solvers for linear systems of equations and they are widely used for the solution of problems stemming from the discretization of Partial Differential Equations (PDEs). The most…

Quantum Selected Configuration Interaction (QSCI) and an extended protocol known as Sample-based Quantum Diagonalization (SQD) have emerged as promising algorithms to solve the electronic Schr\"odinger equation with noisy quantum computers.…

The high computational cost associated with solving for detailed chemistry poses a significant challenge for predictive computational fluid dynamics (CFD) simulations of turbulent reacting flows. These models often require solving a system…

In a previous article we have shown how one can employ Artificial Neural Networks (ANNs) in order to solve non-homogeneous ordinary and partial differential equations. In the present work we consider the solution of eigenvalue problems for…

Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…

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…

In a recent work [C. Chevalier, B. M. Wong, Comput. Phys. Commun. ${\bf 274}$, 108299 (2022); arXiv: 2203.05233 [cond-mat.mes-hall]] the interesting and popular problem was considered. Authors attempted to solve the self-consistent…

We use a variational Monte Carlo algorithm to solve the electronic structure of two-dimensional semiconductor quantum dots in external magnetic field. We present accurate many-body wave functions for the system in various magnetic field…

We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully…

New method for ab initio calculations of the properties of large size system based on phase-amplitude functional is presented. It is shown that Schrodinger equation for many electrons complex system including large size molecules, or…

We construct a double-well potential for which the Schr\"odinger equation can be exactly solved via reducing to the confluent Heun's one. Thus the wave function is expressed via the confluent Heun's function. The latter is tabulated in {\sl…

Solutions of time-independent Schrodinger equation for potentials periodic in space satisfy Bloch theorem. The theorem has been used to obtain solutions of the Schrodinger equation for periodic systems by expanding them in terms of plane…

Due to the good performance of neural networks in high-dimensional and nonlinear problems, machine learning is replacing traditional methods and becoming a better approach for eigenvalue and wave function solutions of multi-dimensional…

In recent years, deep learning has become a part of our everyday life and is revolutionizing quantum chemistry as well. In this work, we show how deep learning can be used to advance the research field of photochemistry by learning all…