# Quantum Chemistry

Non-adiabatic couplings by time-dependent density functional theory. Chem. Phys. Lett. 2002, 364, 75–79. baer2002.pdf

Shifted Contour Auxiliary Field Monte Carlo. In Recent Advances in Quantum Monte Carlo Methods II; ; World Scientific: Singapore, 2002; Vol. 3, pp. 279. baer2002f.pdf

Ab initio computation of molecular singlet-triplet energy differences using auxiliary field Monte Carlo. Chem. Phys. Lett. 2001, 343, 535–542. baer2001d.pdf

Augmented Lagrangian Method for Order-N Electronic Structure. J. Chem. Phys. 2001, 115, 11.Abstract adhikari2001.pdf

Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials. J. Chem. Phys. 2000, 112, 1679–1684.Abstract baer2000h.pdf

Ab initio computation of forces and molecular spectroscopic constants using plane waves based auxiliary field Monte Carlo with application to N-2. J. Chem. Phys. 2000, 113, 473–476.Abstract baer2000d.pdf

Ab-initio molecular deformation barriers using auxiliary-field quantum Monte Carlo with application to the inversion barrier of water. Chem. Phys. Lett. 2000, 324, 101–107.Abstract baer2000e.pdf

Accurate and efficient evolution of nonlinear Schrödinger equations. Phys. Rev. A 2000, 62, 063810.Abstract baer2000accurate.pdf

Quantum diffusion of hydrogen and deuterium on nickel (100). Surf. Sci. 1998, 411, L783–L788.Abstract baer1998c.pdf

Electronic structure of large systems: Coping with small gaps using the energy renormalization group method. J. Chem. Phys. 1998, 109, 10159–10168. baer1998electronic.pdf

Energy renormalization-group method for electronic structure of large systems. Physical Review B-Condensed Matter 1998, 58, 15296–15299.Abstract baer1998a.pdf

Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem. J. Chem. Phys. 1998, 109, 6219–6226. baer1998b.pdf