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Abstract: Quantum Monte Carlo simulations of quantum many body systems are plagued by the fermion sign problem. The cost of overcoming the sign problem (and its overall existence) is basis dependent ...
in the projection time $\beta$ and system size. The sign problem is basis dependent and an improved basis , for fixed errors, lead to exponentially quicker simulations. We show how to use sign-free quantum Monte Carlo ...
and basis set incompleteness error corrections. Our CCSD(T) calculations yield an order of stability of the X, H and T self-interstitials, which agrees both with quantum Monte Carlo results ...
Since the late 1960s molecular orbital (MO) theory has dominated the development of ab initio quantum chemistry. Specifically, the Hartree Fock-Roothaan (HFR) (1-3) formalism of the self ...
The Monte Carlo simulated annealing method is adapted to optimize correlated Gaussian‐type functions in nonrelativistic molecular environments. Starting from an atom‐centered atomic Gaussian basis ...
Abstract: We present a quantum impurity solver based on a pseudo-particle framework, which combines diagrammatic resummations for a three-point vertex with diagrammatic Monte Carlo sampling of a four ...
emer- gence. Furthermore, it yields a new model of quantum gravity in two dimensions. On this basis , the present research seeks to report on Monte Carlo (MC) simulations of the quar- tic phi-four matrix ...
Abstract: We present a quantum impurity solver based on a pseudo-particle framework, which combines diagrammatic resummations for a three-point vertex with diagrammatic Monte Carlo sampling of a four ...
Density matrix quantum Monte Carlo (DMQMC) is a recently developed method for stochastically sampling the N-particle thermal density matrix to obtain exact-on-average energies for model and ab initio ...
for the cuprate La${}_4$Cu${}_3$MoO${}_{12}$. For both cases, we demonstrate that an appropriately chosen trimer-based computational basis allows us to significantly reduce the quantum Monte Carlo sign problem down ...
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