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Various strategies to implement efficiently quantum Monte Carlo (QMC) simulations for large chemical systems are presented. These include: (i) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel scheme is based on the use of the highly localized character of atomic Gaussian basis functions (not… (More)

Although it would be tempting to associate the Lewis structures to the maxima of the squared wave function |Psi|2, we prefer in this paper the use of domains of the three-dimensional space, which maximize the probability of containing opposite-spin electron pairs. We find for simple systems (CH4, H2O, Ne, N2, C2H2) domains comparable to those obtained with… (More)

An algorithm to compute efficiently the first two derivatives of (very) large multideterminant wavefunctions for quantum Monte Carlo calculations is presented. The calculation of determinants and their derivatives is performed using the Sherman-Morrison formula for updating the inverse Slater matrix. An improved implementation based on the reduction of the… (More)

Although potentially powerful, molecular oxygen is an inert oxidant due to the triplet nature of its ground state. Therefore, many enzymesse various metal cations (M) to produce singlet active species M(n) O(2) . In this communication we investigate the topology of the Electron Localization Function (ELF) within five biomimetic complexes which are… (More)

- Roland Assaraf, Michel Caffarel, Anthony Scemama
- Physical review. E, Statistical, nonlinear, and…
- 2007

An alternative Monte Carlo estimator for the one-body density rho(r) is presented. This estimator has a simple form and can be readily used in any type of Monte Carlo simulation. Comparisons with the usual regularization of the delta-function on a grid show that the statistical errors are greatly reduced. Furthermore, our expression allows accurate… (More)

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