Compact and flexible basis functions for quantum Monte Carlo calculations

Quantum Monte Carlo calculations on open shell species inside helium clusters..

Uses diffusion Monte Carlo projections of wave functions to construct sequences of non-orthogonal basis sets which are injected into a diagonalisation method. Troubles with precision

Furthermore, with the use of compact and balanced energy-minimized wave functions constructed through a selected configuration inter- action (CI) approach, we recover

8, 9, 10 and 11 show the DC conductivity, the structure factor and the double occupancy curves for different values of the staggered potential ∆ at kT = 0.01.. For ∆ & 1 the

Fujuki and Betts [14], and also Nishimori and Nakan- ishi [15] discussed the disappearance of long-range or- der in the study of quantum spin systems on the trian-

The approach is effective for both small and large molecules and yields lattice energies of periodic molecular crys- tals at a computational cost comparable to RPA but with the

The value of the ratios of spin energy and specific heat computed for 1 ↑ +0 ↓ and 18 ↑ +18 ↓ indi- cate that the sign problem is correctly got round in our simulations..

Aspects du Sous­ dendement chez un Groupe d'Etudiants du Niveau Universitaire.. Elaboration et Evaluation d'un Systeme de