PMID- 16035742
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20070116
LR  - 20050722
IS  - 0021-9606 (Print)
IS  - 0021-9606 (Linking)
VI  - 122
IP  - 24
DP  - 2005 Jun 22
TI  - Electronic quantum Monte Carlo calculations of atomic forces, vibrations, and 
      anharmonicities.
PG  - 244103
AB  - Atomic forces are calculated for first-row monohydrides and carbon monoxide 
      within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are 
      achieved by using an improved method for moving variational parameters in 
      variational QMC. Newton's method with singular value decomposition (SVD) is 
      combined with steepest-descent (SD) updates along directions rejected by the SVD, 
      after initial SD steps. Dissociation energies in variational and diffusion QMC 
      agree well with the experiment. The atomic forces agree quantitatively with 
      potential-energy surfaces, demonstrating the accuracy of this force procedure. 
      The harmonic vibrational frequencies and anharmonicity constants, derived from 
      the QMC energies and atomic forces, also agree well with the experimental values.
FAU - Lee, Myung Won
AU  - Lee MW
AD  - The Makineni Theoretical Laboratories, Department of Chemistry, University of 
      Pennsylvania, Philadelphia, 19104-6323, USA.
FAU - Mella, Massimo
AU  - Mella M
FAU - Rappe, Andrew M
AU  - Rappe AM
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2005/07/23 09:00
MHDA- 2005/07/23 09:01
CRDT- 2005/07/23 09:00
PHST- 2005/07/23 09:00 [pubmed]
PHST- 2005/07/23 09:01 [medline]
PHST- 2005/07/23 09:00 [entrez]
AID - 10.1063/1.1924690 [doi]
PST - ppublish
SO  - J Chem Phys. 2005 Jun 22;122(24):244103. doi: 10.1063/1.1924690.