Computational Studies of Strongly Interacting Ultracold Atoms
Final rept. 14 Jul 2005-12 Nov 2009
COLLEGE OF WILLIAM AND MARY WILLIAMSBURG VA DEPT OF APPLIED SCIENCE
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We develop and apply computational methods to investigate correlation effects in atomic and molecular systems, and in optical lattice systems. Problems from both classes are studied synergistically. We quantified effects of many-body correlations in trapped atomic Bose gases developed auxiliary-field quantum Monte Carlo method for Bosons and fermions whose computational cost scales as N3-N4 with system size benchmarked the method in molecular systems using Gaussian basis functions demonstrated that its accuracy is comparable to the preeminent quantum chemistry coupled-cluster method CCSDT for systems near equilibrium geometry, and better than the latter when bonds are stretched or broken developed methods to correct for finite-size errors to drastically improve the efficiency of many-body simulations by reaching larger and more realistic system sizes formulated an approach to eliminate spin contamination in auxiliary-field calculations examined spin-density waves states in simple models of metallic systems showed the existence of incommensurate spin-density waves in two-dimensional optical lattices with positive scattering lengths.
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy