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Register a new userHellman-Feynman operator sampling in Diffusion Monte Carlo calculations
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Diffusion Monte Carlo (DMC) calculations typically yield highly accurate results in solid-state and quantum-chemical calculations. However, operators that do not commute with the Hamiltonian are at best sampled correctly up to second order in the error of the underlying trial wavefunction, once simple corrections have been applied. This error is of the same order as that for the energy in variational calculations. Operators that suffer from these problems include potential energies and the density. This paper presents a new method, based on the Hellman-Feynman theorem, for the correct DMC sampling of all operators diagonal in real space. Our method is easy to implement in any standard DMC code.
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Extended solids are frequently simulated as finite systems with periodic boundary conditions, which due to the long-range nature of the Coulomb interaction may lead to slowly decaying finite- size errors. In the case of Quantum-Monte-Carlo simulations, which are based on real space, both real-space and momentum-space solutions to this problem exist. Here, we describe a hybrid method which using real-space data models the spherically averaged structure factor in momentum space. We show that (i) by integration our hybrid method exactly maps onto the real-space model periodic Coulomb-interaction (MPC) method and (ii) therefore our method combines the best of both worlds (real-space and momentum-space). One can use known momentum-resolved behavior to improve convergence where MPC fails (e.g., at surface-like systems). In contrast to pure momentum-space methods, our method only deals with a simple single-valued function and, hence, better lends itself to interpolation with exact small-momentum data as no directional information is needed. By virtue of integration, the resulting finite-size corrections can be written as an addition to MPC.
We report a study of the electronic dissociation energy of the water dimer using quantum Monte Carlo (QMC) techniques. We have performed variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) calculations of the electronic ground state of the water monomer and dimer using all-electron and pseudopotential approaches. We have used Slater-Jastrow trial wave functions with B3LYP-like single-particle orbitals, into which we have incorporated backflow correlations. When backflow correlations are introduced, the total energy of the water monomer decreases by about 4-5 mHa, yielding a DMC energy of -76.42830(5) Ha, which is only 10 mHa above the experimental value. In our pseudopotential DMC calculations, we have compared the total energies of the water monomer and dimer obtained using the locality approximation with those from the variational scheme recently proposed by Casula [Phys. Rev. B 74, 161102(R) (2006)]. The time step errors in the Casula scheme are larger and the extrapolation of the energy to zero time step always lies above the result obtained with the locality approximation. However, the errors cancel when energy differences are taken, yielding electronic dissociation energies within error bars of each other. The dissociation energies obtained in our various all-electron and pseudopotential calculations range between 5.03(7) and 5.47(9) kcal/mol and are in good agreement with experiment. Our calculations give monomer dipole moments which range between 1.897(2) and 1.909(4) Debye and dimer dipole moments which range between 2.628(6) and 2.672(5) Debye.
An ab-initio method for determining the dynamical structure function of an interacting many--body quantum system has been devised by combining a generalized integral transform method with Quantum Monte Carlo methods. As a first application, the coherent and, separately, the incoherent excitation spectrum of bulk atomic 4He has been computed, both in the low and intermediate momentum range. The peculiar form of the kernel in the integral transform of the dynamical structure function allows to predict, without using any model, both position and width of the collective excitations in the maxon--roton region, as well as the second collective peak. A prediction of the dispersion of the single--particle modes described by the incoherent part is also presented.
We use a diffusion Monte Carlo method to solve the many-body Schrodinger equation describing fully-heavy tetraquark systems. This approach allows to reduce the uncertainty of the numerical calculation at the percent level, accounts for multi-particle correlations in the physical observables, and avoids the usual quark-clustering assumed in other theoretical techniques applied to the same problem. The interaction between particles was modeled by the most general and accepted potential, i.e. a pairwise interaction including Coulomb, linear-confining and hyperfine spin-spin terms. This means that, in principle, our analysis should provide some rigorous statements about the mass location of the all-heavy tetraquark ground states, which is particularly timely due to the very recent observation made by the LHCb collaboration of some enhancements in the invariant mass spectra of $J/psi$-pairs. Our main results are: (i) the $ccbar cbar c$, $ccbar bbar b$ ($bbbar cbar c$) and $bbbar b bar b$ lowest-lying states are located well above their corresponding meson-meson thresholds; (ii) the $J^{PC}=0^{++}$ $ccbar cbar c$ ground state with preferred quark-antiquark pair configurations is compatible with the enhancement(s) observed by the LHCb collaboration; (iii) our results for the $ccbar cbar b$ and $bbbar cbar b$ sectors seem to indicate that the $0^+$ and $1^+$ ground states are almost degenerate with the $2^+$ located around $100,text{MeV}$ above them; (iv) smaller mass splittings for the $cbbar cbar b$ system are predicted, with absolute mass values in reasonable agreement with other theoretical works; (v) the $1^{++}$ $cbbar cbar b$ tetraquark ground state lies at its lowest $S$-wave meson-meson threshold and it is compatible with a molecular configuration.
We present an overview of the variational and diffusion quantum Monte Carlo methods as implemented in the CASINO program. We particularly focus on developments made in the last decade, describing state-of-the-art quantum Monte Carlo algorithms and software and discussing their strengths and their weaknesses. We review a range of recent applications of CASINO.
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