Zobrazeno 1 - 10
of 105
pro vyhledávání: '"R. N. Barnett"'
Publikováno v:
The Journal of Chemical Physics. 114:2013-2021
Recent quantum Monte Carlo (QMC) studies of electronic structure have considered various trial function enhancements directed at improved fixed-node energies. In this study we investigate complete active space self-consistent field (CASSCF) trial fun
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8f267797b4c88f166af40412d579434b
https://doi.org/10.1063/1.1335596
https://doi.org/10.1063/1.1335596
Publikováno v:
Physical Review B. 55:7935-7944
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1bdc827bbe6b9e0792808aff39ef6a5
https://doi.org/10.1103/physrevb.55.7935
https://doi.org/10.1103/physrevb.55.7935
Autor:
R. N. Barnett, Uzi Landman
Publikováno v:
The Journal of Physical Chemistry. 99:17305-17310
The energetics, geometrical and electronic structure, ionization processes, dynamics, and dissociation pathways of natural and singly and doubly ionized water dimers are investigated with simulations employing the Born-Oppenheimer local-spin-density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67a0b63274555eadbe297aa04e3b6513
https://doi.org/10.1021/j100048a003
https://doi.org/10.1021/j100048a003
Publikováno v:
Zeitschrift f�r Physik B Condensed Matter. 98:421-428
We examine the effects of impurities (“doping”) and rotational excitation on the structural and energetic properties of helium clusters. Quantum Monte Carlo (QMC) techniques are used to study ground and rotationally excited states of pure and dop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::53ea83d0bf404117591067d46c91eebd
https://doi.org/10.1007/bf01338418
https://doi.org/10.1007/bf01338418
Publikováno v:
The Journal of Physical Chemistry. 99:7731-7753
Electronic structure calculations using the local density functional method with nonlocal norm-conserving pseudopotentials, ab-initio molecular dynamics simulations, and a novel method of all-quantum simulations, combining a quantum path-integral des
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::546e4411ce273aad70d9368a841f1bd8
https://doi.org/10.1021/j100019a062
https://doi.org/10.1021/j100019a062
Publikováno v:
Physical Review A. 51:2049-2052
We employ a quantum Monte Carlo method for the oscillator strength to the computation of the controversial 2 $^{2}$S\ensuremath{\rightarrow}2 $^{2}$P transition of the Li atom. We use simple trial functions that are optimized for accuracy in coordina
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::18aa2e94dc5c78b9f35daaf8b6ca5ab8
https://doi.org/10.1103/physreva.51.2049
https://doi.org/10.1103/physreva.51.2049
Autor:
K. B. Whaley, R. N. Barnett
Publikováno v:
Zeitschrift f�r Physik D Atoms, Molecules and Clusters. 31:75-84
We review recently developed theories of molecular interactions with helium clusters. Ground state energies and structures are obtained from Monte Carlo and density functional calculations for a variety of impurities and a range of cluster sizes. Of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b6f221c9c576cca3acc410040543b24b
https://doi.org/10.1007/bf01426582
https://doi.org/10.1007/bf01426582
Autor:
R. N. Barnett, K. B. Whaley
Publikováno v:
The Journal of Chemical Physics. 99:9730-9744
Variational and diffusion Monte Carlo results are presented for the ground states of several SF6HeN clusters in the range N=1–499. The diffusion Monte Carlo computations are well converged, yielding an expected accuracy in the energy well under 1%.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::12af9f07800cab13a9b8900a6cb247e4
https://doi.org/10.1063/1.465455
https://doi.org/10.1063/1.465455
Autor:
K. B. Whaley, R. N. Barnett
Publikováno v:
Physical Review A. 47:4082-4098
The H[sub 2]-[sup 4]He dimer and small [sup 4]He clusters are studied using Monte Carlo sampling techniques. We consider alternative wave-function forms in order to obtain high accuracy efficiently. For the smaller systems, both guided and unguided M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d23a683943e90e8a5442bad1c4ec5722
https://doi.org/10.1103/physreva.47.4082
https://doi.org/10.1103/physreva.47.4082
Autor:
Uzi Landman, R. N. Barnett
Publikováno v:
Physical Review Letters. 70:1775-1778
Hydration of sodium in water clusters, Na(H 2 O) n , 1≤n≤8, is investigated using nonlocal pseudopotentials and local-spin-density functional theory, with exchange-correlation gradient corrections: Addition of water molecules to an Na atom result
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c554846cee2e062a78a8c367f9aaba79
https://doi.org/10.1103/physrevlett.70.1775
https://doi.org/10.1103/physrevlett.70.1775