Related papers: Double excitation energies from quantum Monte Carl…
We calculate the ground-state energy of 4He, 8He, 16O, and 40Ca using the auxiliary field diffusion Monte Carlo method in the fixed phase approximation and the Argonne v6' interaction which includes a tensor force. Comparison of our light…
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…
We report the first investigation of the performance of EOM-CC4 -- an approximate equation-of-motion coupled-cluster model which includes iterative quadruple excitations -- for vertical excitation energies in molecular systems. By…
We consider classical hard-core particles hopping stochastically on two parallel chains in the same or opposite directions with an inter- and intra-chain interaction. We discuss general questions concerning elementary excitations in these…
The ground-state properties of two-component repulsive Fermi gases in two dimensions are investigated by means of fixed-node diffusion Monte Carlo simulations. The energy per particle is determined as a function of the intercomponent…
We study cluster perturbation theory [Phys. Rev. Lett. \textbf{84}, 522 (2000)] when auxiliary field quantum Monte Carlo method is used for solving the cluster hamiltonian. As a case study, we calculate the spectral functions of the Hubbard…
We present a novel way of performing kinetic Monte Carlo simulations which does not require an {\it a priori} list of diffusion processes and their associated energetics and reaction rates. Rather, at any time during the simulation,…
We introduce an exact Monte Carlo approach to the statistics of discrete quantum systems which does not rely on the standard fragmentation of the imaginary time, or any small parameter. The method deals with discrete objects, kinks,…
Solvent-free coarse grained models represent one of the most promising approaches for molecular simulations of mesoscopically large membranes. In these models, the size of the simulated membrane is limited by the slow relaxation time of…
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…
Ab initio calculations provide direct access to the properties of pure neutron systems that are challenging to study experimentally. In addition to their importance for fundamental physics, their properties are required as input for…
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…
Atomic force calculations within the variational and diffusion quantum Monte Carlo (VMC and DMC) methods are described. The advantages of calculating DMC forces with the "pure" rather than the "mixed" probability distribution are discussed.…
We present an approach to calculation of point defect optical and thermal ionization energies based on the highly accurate quantum Monte Carlo methods. The use of an inherently many-body theory that directly treats electron correlation…
We computed ground-state energies of calcium isotopes from 42Ca to 48Ca by means of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. Calculations were performed by replacing the 40Ca core with a mean-field self consistent potential…
According to the shock jump conditions, the total fluid's mass, momentum, and energy should be conserved in the entire simulation box. We perform the dynamical Monte Carlo simulations with the multiple scattering law for energy analysis.…
Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational…
The Monte Carlo Hamiltonian method developed recently allows to investigate ground state and low-lying excited states of a quantum system, using Monte Carlo algorithm with importance sampling. However, conventional MC algorithm has some…
In this review we discuss, from a unified point of view, a variety of Monte Carlo methods used to solve eigenvalue problems in statistical mechanics and quantum mechanics. Although the applications of these methods differ widely, the…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…