Related papers: A diffusion Monte Carlo study of small para-Hydrog…
Quantum Monte Carlo methods provide in principle an accurate treatment of the many-body problem of the ground and excited states of condensed systems. In practice, however, uncontrolled errors such as those arising from the fixed-node and…
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…
We make a systematical diffusion Monte Carlo (DMC) calculation for all ground state baryons in two confinement scenarios, the pairwise confinement and the three-body flux-tube confinement. With the baryons as an example, we illustrate a…
Monte-Carlo methods for zero energy quantum scattering are developed. Starting from path integral representations for scattering observables, we present results of numerical calculations for potential scattering and scattering off a…
We report results for the ground-state energy and structural properties of small $^4$He-T$\downarrow$ clusters consisting of up to 4 T$\downarrow$ and 8 $^4$He atoms. These results have been obtained using very well-known $^4$He-$^4$He and…
A structural study of the smaller Li$^+$He$_n$ clusters with $n\le30$ has been carried out using different theoretical methods. The structures and the energetics of the clusters have been obtained using both classical energy minimization…
By analogy with Monte Carlo algorithms, we propose new strategies for design and redesign of small molecule libraries in high-throughput experimentation, or combinatorial chemistry. Several Monte Carlo methods are examined, including…
We report on the first quantum Monte Carlo calculations of helium isotopes with fully propagated theoretical uncertainties from the interaction to the many-body observables. To achieve this, we build emulators for solutions to the Faddeev…
The ground state properties of spin-polarized deuterium (D$\downarrow$) at zero temperature are obtained by means of the diffusion Monte Carlo calculations within the fixed-node approximation. Three D$\downarrow$ species have been…
The ground state energy of hydrogen molecular ion H2+ confined by a hard prolate spheroidal cavity is calculated. The case in which the nuclear positions are clamped at the foci is considered. Our calculations are based on using the…
On the base of the diffusion Monte-Carlo method we develop the method allowing to simulate the quantum systems with complex wave function. The method is exact and there are no approximations on the simulations of the module and the phase of…
Starting from an exact lower bound on the imaginary-time propagator, we present a Path-Integral Quantum Monte Carlo method that can handle singular attractive potentials. We illustrate the basic ideas of this Quantum Monte Carlo algorithm…
We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La2O3. The aim of our calculations is to systematically…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total…
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.…
We modify the reweighting factor of the projector used in diffusion Monte Carlo to reduce the time-step error of the total energy. Further, we present a reweighting scheme that has the desirable feature that it is exactly size-consistent,…
Diffusion Monte Carlo (DMC) is being recognized as a higher-accuracy, albeit more computationally expensive, alternative to Density Functional Theory (DFT) for energy predictions of catalytic systems. A major computational bottleneck in the…
Quantum Monte Carlo and quantum chemistry techniques are used to investigate pseudopotential models of the lithium hydride (LiH) molecule. Interatomic potentials are calculated and tested by comparing with the experimental spectroscopic…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…