We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a recent alternative proposal for achieving linear-scaling QMC, based on maximally localized Wannier orbitals (MLWO), but has the advantage of greater simplicity. The technique we propose draws on methods recently developed for linear-scaling density functional theory. We report tests of the new technique on the insulator MgO, and show that its linear-scaling performance is somewhat better than that achieved by the MLWO approach. Implications for the application of QMC to large complex systems are pointed out
We present a new method for the optimization of large configuration interaction (CI) expansions in t...
We investigate here the performance of our recently developed linear-scaling Jastrow-generalized-val...
Quantum Monte Carlo (QMC) methods can yield highly accurate energies for correlated quantum systems...
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation...
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation...
doi:10.1088/0953-8984/16/25/L01 We have reformulated the quantum Monte Carlo (QMC) technique so that...
We propose a new class of multideterminantal Jastrow–Slater wave functions constructed with localize...
We propose a new class of multideterminantal Jastrow–Slater wave functions constructed with localize...
Over the past two decades, continuum quantum Monte Carlo (QMC) has proved to be an invaluable tool f...
We investigate here the performance of our recently developed linear-scaling Jastrow-generalized-val...
International audienceWe present a new method for the optimization of large configuration interactio...
International audienceWe present a new method for the optimization of large configuration interactio...
With the development of peta-scale computers and exa-scale only a few years away, the quantum Monte ...
With the development of peta-scale computers and exa-scale only a few years away, the quantum Monte ...
International audienceWe present a new method for the optimization of large configuration interactio...
We present a new method for the optimization of large configuration interaction (CI) expansions in t...
We investigate here the performance of our recently developed linear-scaling Jastrow-generalized-val...
Quantum Monte Carlo (QMC) methods can yield highly accurate energies for correlated quantum systems...
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation...
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation...
doi:10.1088/0953-8984/16/25/L01 We have reformulated the quantum Monte Carlo (QMC) technique so that...
We propose a new class of multideterminantal Jastrow–Slater wave functions constructed with localize...
We propose a new class of multideterminantal Jastrow–Slater wave functions constructed with localize...
Over the past two decades, continuum quantum Monte Carlo (QMC) has proved to be an invaluable tool f...
We investigate here the performance of our recently developed linear-scaling Jastrow-generalized-val...
International audienceWe present a new method for the optimization of large configuration interactio...
International audienceWe present a new method for the optimization of large configuration interactio...
With the development of peta-scale computers and exa-scale only a few years away, the quantum Monte ...
With the development of peta-scale computers and exa-scale only a few years away, the quantum Monte ...
International audienceWe present a new method for the optimization of large configuration interactio...
We present a new method for the optimization of large configuration interaction (CI) expansions in t...
We investigate here the performance of our recently developed linear-scaling Jastrow-generalized-val...
Quantum Monte Carlo (QMC) methods can yield highly accurate energies for correlated quantum systems...