Related papers: Calculate electronic excited states using neural n…
We report quantum Monte Carlo calculations of ground and low-lying excited states for nuclei with A \leq 7 using a realistic Hamiltonian containing the Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. A detailed description…
The nonlinear Schr\"odinger equation (NLSE) underpins nonlinear wave phenomena in optics, Bose-Einstein condensates, and plasma physics, but computing its excited states remains challenging due to nonlinearity-induced non-orthonormality.…
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-…
The first three electronically excited states in the alkaline-earth-metal atoms magnesium, calcium, and strontium comprise the (nsnp) triplet P^o_J (J=0,1,2) fine-structure manifold. All three states are metastable and are of interest for…
The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…
The energies of molecular excited states arise as solutions to the electronic Schr\"{o}dinger equation and are often compared to experiment. At the same time, nuclear quantum motion is known to be important and to induce a red-shift of…
Finding accurate solutions to the Schr\"odinger equation is the key unsolved challenge of computational chemistry. Given its importance for the development of new chemical compounds, decades of research have been dedicated to this problem,…
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics involves an electronic Schr\"odinger equation where the nuclear…
The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density $n_R(\mathbf{r})$, the nuclear wavefunction $\chi(R)$ and an induced vector potential $A_{\mu}(R)$…
A method is presented in which the ground-state subspace is projected out of a Hamiltonian representation. As a result of this projection, an effective Hamiltonian is constructed where its ground-state coincides with an excited-state of the…
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
A new dimensional scaling method for the calculation of excited states of multielectron atoms is introduced. By including the principle and orbital quantum numbers in the dimension parameter, we obtain an energy expression for excited…
Variational Monte Carlo methods have recently been applied to the calculation of excited states; however, it is still an open question what objective function is most effective. A promising approach is to optimize excited states using a…
The rapid development of deep learning techniques has driven the emergence of a neural network-based variational Monte Carlo method (referred to as FermiNet), which has manifested high accuracy and strong predictive power in the electronic…
Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…
Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the…
Quantum Monte Carlo coupled with neural network wavefunctions has shown success in computing ground states of quantum many-body systems. Existing optimization approaches compute the energy by sampling local energy from an explicit…
We present high-accuracy correlated calculations of small Si$_x$H$_y$ molecular systems both in the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…