Search Results - (Author, Cooperation:R. J. Needs)
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1Latest Papers from Table of Contents or Articles in PressI. Errea ; M. Calandra ; C. J. Pickard ; J. R. Nelson ; R. J. Needs ; Y. Li ; H. Liu ; Y. Zhang ; Y. Ma ; F. Mauri
Nature Publishing Group (NPG)
Published 2016Staff ViewPublication Date: 2016-03-29Publisher: Nature Publishing Group (NPG)Print ISSN: 0028-0836Electronic ISSN: 1476-4687Topics: BiologyChemistry and PharmacologyMedicineNatural Sciences in GeneralPhysicsPublished by: -
2Latest Papers from Table of Contents or Articles in PressStaff View
Publication Date: 2014-07-18Publisher: Nature Publishing Group (NPG)Print ISSN: 0028-0836Electronic ISSN: 1476-4687Topics: BiologyChemistry and PharmacologyMedicineNatural Sciences in GeneralPhysicsPublished by: -
3Articles: DFG German National LicensesComment on "Quantum Monte Carlo study of the dipole moment of CO" [J. Chem. Phys. 110, 11700 (1999)]Huang, K. C. ; Needs, R. J. ; Rajagopal, G.
College Park, Md. : American Institute of Physics (AIP)
Published 2000Staff ViewISSN: 1089-7690Source: AIP Digital ArchiveTopics: PhysicsChemistry and PharmacologyNotes: Recently Schautz and Flad concluded that the Hellmann–Feynman theorem holds within the fixed-node diffusion quantum Monte Carlo (DMC) method. We show that the Hellmann–Feynman expression is not in general equal to the derivative of the DMC energy with respect to some parameter λ if the nodal surface depends on λ. © 2000 American Institute of Physics.Type of Medium: Electronic ResourceURL: -
4Articles: DFG German National LicensesPorter, A. R. ; Al-Mushadani, O. K. ; Towler, M. D. ; Needs, R. J.
College Park, Md. : American Institute of Physics (AIP)
Published 2001Staff ViewISSN: 1089-7690Source: AIP Digital ArchiveTopics: PhysicsChemistry and PharmacologyNotes: We investigate the efficient construction of guiding wave functions for use in diffusion Monte Carlo calculations of electronic excited states. We test guiding wave functions obtained from singles-only configuration interaction, time-dependent density functional theory, and complete active space self-consistent field methods. The techniques are used to study the first ionization potentials and excited states of silane and methane. © 2001 American Institute of Physics.Type of Medium: Electronic ResourceURL: -
5Articles: DFG German National LicensesStaff View
ISSN: 1572-9613Keywords: Langevin equations ; powders ; sandpiles ; cooperative dynamics ; relaxational phenomenaSource: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract We present a microscopic theory of the relaxational behaviour of a granular pile submitted to vibration, elucidating the different roles of collective and independent-particle relaxation. We write down and solve Langevin equations for these processes, which have an explicit coupling. The analysis of the solution in terms of independent-particle and collective relaxations provides a consistent framework for the interpretation of experimental results.Type of Medium: Electronic ResourceURL: -
6Articles: DFG German National LicensesStaff View
ISSN: 0020-7608Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical PhysicsSource: Wiley InterScience Backfile Collection 1832-2000Topics: Chemistry and PharmacologyType of Medium: Electronic ResourceURL: