Related papers: Variation After Response in Quantum Monte Carlo
The variational approach is a cornerstone of computational physics, considering both conventional and quantum computing computational platforms. The variational quantum eigensolver (VQE) algorithm aims to prepare the ground state of a…
The multilevel Monte Carlo method is applied to an academic example in the field of electromagnetism. The method exhibits a reduced variance by assigning the samples to multiple models with a varying spatial resolution. For the given…
We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory [B. Jeziorski and R. Moszynski, Int. J. Quant. Chem. 48,…
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science.…
The ground state of the bipartite $t$-$J$ model must satisfy a specific sign structure, based on which the single-hole and two-hole ground state $Ans\ddot{a}tze$ on honeycomb lattice are constructed and studied by a variational Monte Carlo…
A Monte Carlo method is presented to evaluate quantum states with many particles moving in the continuum. The scattering state is generated at each time by a Monte Carlo random sampling algorithm. The same calculation are repeated until the…
We investigate the inclusion of variable spins in electronic structure quantum Monte Carlo, with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interactions. Following our previous introduction of fixed-phase…
Level spectroscopy stands as a powerful method for identifying the transition point that delineates distinct quantum phases. Since each quantum phase exhibits a characteristic sequence of excited states, the crossing of energy levels…
Most literature in the Variational Quantum Eigensolver (VQE) algorithm focuses on finding the ground state of a physical system, by minimizing a quantum-computed cost-function. When excited states are required, the cost-function is usually…
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…
We provide theoretical convergence bounds for the variational Monte Carlo (VMC) method as applied to optimize neural network wave functions for the electronic structure problem. We study both the energy minimization phase and the supervised…
A Monte-Carlo approach to solving a stochastic jump transition model for active-region energy (Wheatland and Glukhov, Astrophys. J. 494, 1998; Wheatland, Astrophys. J. 679, 2008) is described. The new method numerically solves the…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
We derive a model Hamiltonian whose ground state expectation value of any two-body operator coincides with that obtained with the Jastrow correlated wave function of the many-body Fermi system. Using this Hamiltonian we show that the…
Neural-network variational Monte Carlo (NNVMC) has emerged as a powerful tool for solving quantum many-body problems, yet systematic pathways for improving its accuracy remain largely heuristic. Here, we introduce a physically motivated…
We report variational and diffusion Quantum Monte Carlo ground-state energies of the three-dimensional electron gas using a model periodic Coulomb interaction and backflow corrections for N=54, 102, 178, and 226 electrons. We remove…
We provide a pedagogical introduction to the two main variants of real-space quantum Monte Carlo methods for electronic-structure calculations: variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC). Assuming no prior knowledge on…
We present a comparison between a number of recently introduced low-memory wave function optimization methods for variational Monte Carlo in which we find that first and second derivative methods possess strongly complementary relative…
We report calculations for electronic ground states of parabolically confined quantum dots for up to 30 electrons based on the quantum Monte Carlo method. Effects of the electron-electron interaction and the response to a magnetic field are…
We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis, and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with system…