Related papers: Quantum Monte Carlo calculations of van der Waals …
Monte Carlo simulations of the Freedman-Clauser experiment are used to test the generic wave function collapse model of Quantum Mechanics, a local realistic model, and a dynamical state reduction model of wave function collapse. The…
We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater--Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d…
Real-space quantum Monte Carlo is used to calculate the total atomization energy of benzene. In contrast to orbital-space methods common in quantum chemistry, real-space methods allow results at near the complete-basis-set limit to be…
The interaction and exchange-correlation contributions to the ground-state energy of an arbitrary many-electron system can be obtained from a spherical average of the wavevector-dependent diagonal structure factor (SF). We model the…
Recent high resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electron-electron and electron-ion…
Concentrating on zero temperature Quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one and two-body correlation…
We analyze the problem of eliminating finite-size errors from quantum Monte Carlo (QMC) energy data. We demonstrate that both (i) adding a recently proposed [S. Chiesa et al., Phys. Rev. Lett. 97, 076404 (2006)] finite-size correction to…
The accuracy and efficiency of ab-initio quantum Monte Carlo (QMC) algorithms benefits greatly from compact variational trial wave functions that accurately reproduce ground state properties of a system. We investigate the possibility of…
Variational Monte Carlo calculations of the quasielectron and quasihole excitation energies in the fractional quantum Hall effect have been carried out at filling fractions $\nu=1/3$, 1/5, and 1/7. For the quasielectron both the trial wave…
We study the electron-electron interaction effects on topological phase transitions by the ab-initio quantum Monte Carlo simulation. We analyze two-dimensional class A topological insulators and three-dimensional Weyl semimetals with the…
We derive analytically the leading beyond-mean field contributions to the zero-temperature equation of state and to the fermionic quasi-particle residue and effective mass of a dilute Bose-Fermi mixture in two dimensions. In the repulsive…
Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…
We explore the use in quantum Monte Carlo (QMC) of trial wave functions consisting of a Jastrow factor multiplied by a truncated configuration-interaction (CI) expansion in Slater determinants obtained from a CI perturbatively selected…
Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…
We present a quantum Monte Carlo study of the hydrogen-benzene system where binding is very weak. We demonstrate that the binding is well described at both variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) levels by a Jastrow…
Perturbative coefficients for Wilson loops and the static quark self-energy are extracted from Monte Carlo simulations at large beta on finite volumes, where all the lattice momenta are large. The Monte Carlo results are in excellent…
Quantum Monte Carlo (QMC) methods have been used to obtain accurate binding-energy data for pairs of parallel thin metallic wires and layers modeled by 1D and 2D homogeneous electron gases. We compare our QMC binding energies with results…
Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron…
We use path-integral Monte Carlo (PIMC) to study the effects of adding a long-range repulsive Coulomb interaction to the usual Van der Waals interaction between two atoms of a submonolayer quantum film such as helium on graphite or a pure…
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…