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We report all-electron and pseudopotential calculations of the ground-stateenergies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of…
Recently Schautz and Flad concluded that the Hellmann-Feynman theorem holds within the fixed-node diffusion quantum Monte Carlo (DMC) method. We show that the Hellmann-Feynman expression is not in general equal to the derivative of the DMC…
Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be manipulated optically. New theoretical methods are needed…
Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of coupled cluster theory. We employed multi-configuration…
Monte-Carlo (MC) Dropout provides a practical solution for estimating predictive distributions in deterministic neural networks. Traditional dropout, applied within the signal space, may fail to account for frequency-related noise common in…
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…
We present a detailed study of the energetics of water clusters (H$_2$O)$_n$ with $n \le 6$, comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) with well converged coupled-cluster benchmarks. We use the…
In this work, we investigate the fidelity of orbital optimization in variational Monte Carlo to improve diffusion Monte Carlo results on correlated magnetic systems, using CrSBr as a model system. We compare the performance of different…
Monolayer MnBi$_{2}$Te$_{4}$ (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density functional theory with an on-site Hubbard correction…
Neutrino Direct Simulation Monte Carlo ($\nu$DSMC) is a Monte Carlo method for solving the neutrino Boltzmann equation in the early Universe, designed to track the evolution of cosmic neutrinos across a wide range of cosmological scenarios.…
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…
Magnetic neutron scattering measures spin-spin correlations giving information about the long-range spin order as well as the shape of the spin density in magnetic materials. Similarly, detailed first principles calculations directly…
A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction…
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…
Small volume nuclear magnetic resonance spectroscopy (NMR) has recently made considerable progress due to rapid developments in the field of quantum sensing using nitrogen vacancy (NV) centers. These optically active defects in the diamond…
Natural distribution shift causes a deterioration in the perception performance of convolutional neural networks (CNNs). This comprehensive analysis for real-world traffic data addresses: 1) investigating the effect of natural distribution…
Monte Carlo approaches to radiation transport have several attractive properties such as simplicity of implementation, high accuracy, and good parallel scaling. Moreover, Monte Carlo methods can handle complicated geometries and are…
The effectiveness of the recently developed Fixed-Node Quantum Monte Carlo method for lattice fermions, developed by van Leeuwen and co-workers, is tested by applying it to the 1D Kondo lattice, an example of a one-dimensional model with a…
A simple and stable method for computing accurate expectation values of observable with Variational Monte Carlo (VMC) or Diffusion Monte Carlo (DMC) algorithms is presented. The basic idea consists in replacing the usual ``bare'' estimator…
The spin-fermion (SF) model postulates that the dominant coupling between low-energy fermions in near critical metals is mediated by collective spin fluctuations (paramagnons) peaked at the N\'{e}el wave vector, ${\bf Q}_N$, connecting hot…