Related papers: A variational Monte Carlo approach for core excita…
We revisit the accuracy of the variational Monte Carlo (VMC) method by taking an example of ground state properties for the one-dimensional Hubbard model. We start from the variational wave functions with the Gutzwiller and long-range…
We use a reactive Monte Carlo simulation method and primitive model of electrolyte to study acid-base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in…
In this paper, we solve quantum many-body problem by propagating ensembles of trajectories and guiding waves in physical space. We introduce the 'effective potential' correction within the recently proposed time-dependent quantum Monte…
Accurate numerical solution of the five-body Schrodinger equation is effected via variational Monte Carlo. The spectrum is assumed to exhibit a narrow resonance with strangeness S=+1. A fully antisymmetrized and pair-correlated five-quark…
We propose to perform amplitude estimation with the help of constant-depth quantum circuits that variationally approximate states during amplitude amplification. In the context of Monte Carlo (MC) integration, we numerically show that…
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…
Large language models, like transformers, have recently demonstrated immense powers in text and image generation. This success is driven by the ability to capture long-range correlations between elements in a sequence. The same feature…
Constructing more expressive ansatz has been a primary focus for quantum Monte Carlo, aimed at more accurate \textit{ab initio} calculations. However, with more powerful ansatz, e.g. various recent developed models based on neural-network…
We report quantum Monte Carlo calculations of ground and low-lying excited states for A=8 nuclei using a realistic Hamiltonian containing the Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. The calculations begin with…
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.…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
We investigate an approximate sampling scheme that can significantly reduce the cost scaling of variational Monte Carlo when it is employed to predict the energy differences associated with local chemical changes. Inspired by side-chaining…
Accurate numerical solution of the five-body Schrodinger equation is effected via variational Monte Carlo in a correlated quark model. The spectrum is assumed to exhibit a narrow resonance with strangeness S=+1. A fully antisymmetrized and…
We report on the first results for the second-order perturbation theory correction to the ground-state energy of a nuclear many-body system in a continuum quantum Monte Carlo calculation. Second-order (and higher) perturbative corrections…
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and…
Quantum mechanics for many-body systems may be reduced to the evaluation of integrals in 3N dimensions using Monte-Carlo, providing the Quantum Monte Carlo ab initio methods. Here we limit ourselves to expectation values for trial…
The diffusion quantum Monte Carlo method is extended to solve the old theoretical physics problem of many-electron atoms and ions in intense magnetic fields. The feature of our approach is the use of adiabatic approximation wave functions…
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the…
The phenomenon of orbital relaxation upon excitation of core electrons is a major problem in the linear-response treatment of core-hole spectroscopies. Rather than addressing relaxation through direct dynamical correlation of the excited…
Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces for the fluxional ethanol molecule at room temperature by…