相关论文: Calculate electronic excited states using neural n…
Theoretical descriptions of excited states of molecular systems in high-energy regimes are crucial for supporting and driving many experimental efforts at light source facilities. However, capturing their complicated correlation effects…
We conduct experimental simulations of many body quantum systems using a \emph{hybrid} classical-quantum algorithm. In our setup, the wave function of the transverse field quantum Ising model is represented by a restricted Boltzmann…
Variational optimization of neural-network quantum state representations has achieved FCI-level accuracy for ground state calculations, yet computing optical properties involving excited states remains challenging. In this work, we present…
It is exponentially hard to simulate quantum systems by classical algorithms, while quantum computer could in principle solve this problem polynomially. We demonstrate such an quantum-simulation algorithm on our NMR system to simulate an…
In the realm of statistical physics, the number of states in which a system can be realized with a given energy is a key concept that bridges the microscopic and macroscopic descriptions of physical systems. For quantum systems, many…
We introduce several improvements to the penalty-based variational quantum Monte Carlo (VMC) algorithm for computing electronic excited states of Entwistle $\textit{et al.}$ [M. T. Entwistle $\textit{et al.}$, Nat. Commun. $\textbf{14}$,…
We demonstrate that the Schr\"odinger equation for two electrons on a ring, which is the usual paradigm to model quantum rings, is solvable in closed form for particular values of the radius. We show that both polynomial and irrational…
In this work we approach the Schr\"odinger equation in quantum wells with arbitrary potentials, using the machine learning technique. Two neural networks with different architectures are proposed and trained using a set of potentials,…
While first order perturbation theory is routinely used in quantum Monte Carlo (QMC) calculations, higher-order terms present significant numerical challenges. We present a new approach for computing perturbative corrections in projection…
Our goal is to compute excited states for the nonlinear Schr{\"o}dinger equation in the radial setting. We introduce a new technique based on the Nehari manifold approach and give a comparison with the classical shooting method. We observe…
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism on top of a bi-exponentially parametrized ground state…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
The quantum Monte Carlo methods represent a powerful and broadly applicable computational tool for finding very accurate solutions of the stationary Schroedinger equation for atoms, molecules, solids and a variety of model systems. The…
We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is…
The convergent iterative procedure for solving the groundstate Schroedinger equation is extended to derive the excitation energy and the wave function of the low-lying excited states. The method is applied to the one-dimensional quartic…
The band structure of silicon is calculated at the Gamma, X, and L wave vectors using diffusion quantum Monte Carlo methods. Excited states are formed by promoting an electron from the valence band into the conduction band. We obtain good…
We present an effective numerical procedure, which is based on the computational scheme from [Heid et al., arXiv:1906.06954], for the numerical approximation of excited states of Schr\"odingers equation. In particular, this procedure…
Finding high-quality trial wave functions for quantum Monte Carlo calculations of light nuclei requires a strong intuition for modeling the interparticle correlations as well as large computational resources for exploring the space of…
In recent years, the combination of precise quantum Monte Carlo (QMC) methods with realistic nuclear interactions and consistent electroweak currents, in particular those constructed within effective field theories (EFTs), has lead to new…
The Schr\"odinger theory of electrons in an external electromagnetic field can be described from the perspective of the individual electron via the `Quantal Newtonian' laws (or differential virial theorems). These laws are in terms of…