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Science, ISSN 0036-8075, 11/2009, Volume 326, Issue 5954, pp. 829 - 832
Nonadiabatic coupling of nuclear motion to electronic excitations at metal surfaces is believed to influence a host of important chemical processes and has... 
Molecular rotation | Molecules | Steering | Energy | Atoms | Reports | Trajectories | Electron emission | Vibrational states | Energy transfer | Electrons | METAL-SURFACE | RELAXATION | MOLECULAR-DYNAMICS | VIBRATIONAL-ENERGY TRANSFER | EMISSION | MULTIDISCIPLINARY SCIENCES | Gold | Scattering | Metals | Nitric oxide | Surfaces | Research | Chemical properties | Electric properties
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 130, Issue 12, p. 124117
In this paper, we construct a phase-space surface hopping algorithm for use in systems that exhibit strong nonadiabatic coupling. The algorithm is derived from... 
MOLECULAR-DYNAMICS | ENERGY | SCHRODINGER-EQUATION | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REPRESENTATION | phase space methods | CONSISTENT EIKONAL TREATMENT | COLLISIONS | potential energy surfaces | COUPLED ELECTRON-TRANSFER | BORN-OPPENHEIMER TRAJECTORIES | TRANSITIONS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2011, Volume 134, Issue 2, pp. 024105 - 024105-19
As originally proposed, the fewest switches surface hopping (FSSH) algorithm does not allow for decoherence between wavefunction amplitudes on different... 
ELECTRON-TRANSFER | NONADIABATIC MOLECULAR-DYNAMICS | APPROXIMATION | BORN-OPPENHEIMER TRAJECTORIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | QUANTUM-CLASSICAL DYNAMICS | SYSTEMS | ENERGY-TRANSFER | TIME | DEPENDENT SCHRODINGER-EQUATION | SPIN-POLARIZED PLASMA | Quantum Theory | Surface Properties | Algorithms
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2009, Volume 130, Issue 12, pp. 124117 - 124117-10
In this paper, we construct a phase-space surface hopping algorithm for use in systems that exhibit strong nonadiabatic coupling. The algorithm is derived from... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2012, Volume 137, Issue 22, p. 22A528
Fewest-switches surface hopping is one of the simplest and most popular methods for the computational study of nonadiabatic processes. Recently, a very simple... 
NONADIABATIC MOLECULAR-DYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYSTEMS | SEMICLASSICAL DESCRIPTION | TRANSITIONS | ELECTRON-TRANSFER REACTIONS | QUANTUM DECOHERENCE
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 130, Issue 17, p. 174107
Recent experiments have shown convincing evidence for nonadiabatic energy transfer from adsorbate degrees of freedom to surface electrons during the... 
adsorbed layers | adsorption | MOLECULAR-DYNAMICS | nitrogen compounds | VIBRATIONAL-EXCITATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MANY-BODY THEORY | MODEL | COLLISIONS | gold | potential energy surfaces | surface dynamics | density functional theory | molecule-surface impact | TRANSITIONS | CATALYTIC NANODIODE | CHARGE-TRANSFER | SCATTERING
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2014, Volume 141, Issue 2, p. 024119
In recent years, interest in the random-phase approximation (RPA) has grown rapidly. At the same time, tensor hypercontraction has emerged as an intriguing... 
DENSITY-FUNCTIONAL THEORY | STATIC CORRELATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Electronic structure | Tensors | Algorithms | Approximation | Functionals | Asymptotic properties | Mathematical analysis
Journal Article
Physical Review Letters, ISSN 0031-9007, 11/2010, Volume 105, Issue 21
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2014, Volume 141, Issue 2
In recent years, interest in the random-phase approximation (RPA) has grown rapidly. At the same time, tensor hypercontraction has emerged as an intriguing... 
TENSORS | PARTICLES | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ALGORITHMS | ELECTRONIC STRUCTURE | MATHEMATICAL METHODS AND COMPUTING | ACCURACY | RANDOM PHASE APPROXIMATION
Journal Article
Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 2003, Volume 67, Issue 5, pp. 523071 - 5230711
Quantum random walks on graphs have been shown to display many interesting properties, including exponentially fast hitting times when compared with their... 
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICS | RANDOMNESS | EIGENVALUES | PROBABILITY | INFORMATION THEORY | FLEXIBILITY | ATOMIC AND MOLECULAR PHYSICS | ALGORITHMS | EIGENFUNCTIONS | QUANTUM MECHANICS | GAIN
Journal Article
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