An "optimal" spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics.
about
Non-Born-Oppenheimer quantum chemistry on the fly with continuous path branching due to nonadiabatic and intense optical interactions.Exploring dynamical electron theory beyond the Born-Oppenheimer framework: from chemical reactivity to non-adiabatically coupled electronic and nuclear wavepackets on-the-fly under laser field.Phase-space algorithm for simulating quantum nonlinear response functions of bosons using stochastic classical trajectories.Multiconfigurational Ehrenfest approach to quantum coherent dynamics in large molecular systems.Partial differential equation transform - Variational formulation and Fourier analysis.Mode decomposition evolution equations.Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine.Perturbative wave-packet spawning procedure for non-adiabatic dynamics in diabatic representation.Phase-corrected surface hopping: correcting the phase evolution of the electronic wavefunction.Conformationally selective photodissociation dynamics of propanal cation.A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization.Ultrafast internal conversion in ethylene. I. The excited state lifetime.Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics.Communication: GAIMS--Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes.Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach.Electronically nonadiabatic wave packet propagation using frozen Gaussian scattering.Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes.Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherence.Non-adiabatic molecular dynamics with complex quantum trajectories. I. The diabatic representation.Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation.Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation?Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics.A new approach to decoherence and momentum rescaling in the surface hopping algorithm.
P2860
Q33621586-E811D354-D62F-48EF-B25E-9B2BE6DE5632Q33820689-5949FF50-D987-41DD-9AD7-EE96932815F0Q37006593-B1CE654D-8AD0-45C5-A596-89448E28DF53Q39800302-92CFFD40-4F15-44D8-9FAB-A1A8CBCFC30CQ39998172-997B4656-77B2-488D-A084-B57B2A914D40Q42605714-ED68EC69-1098-4354-811B-58FBE23D2229Q42999657-E7B2476C-A25D-4FEF-81C5-C2CC633F7D8CQ44332388-B1188B8C-38ED-421F-A851-F2CAB4009455Q45999930-CDDF793E-EA03-4466-8276-9A1E3250DCF9Q46007274-225D22BF-2573-4EEC-B1F0-5213266ECA11Q46172114-A553D5F4-9BD1-44DA-B6ED-CF96C52ABA6FQ46504069-17F9F76E-0077-478E-BE37-FFF8C9855124Q46637885-90B25815-429E-418D-BB14-0C697D10CE24Q46952252-AE52BB5F-371A-4B66-A45D-1D1A6C9B0923Q50575864-31172C8E-075E-4826-971D-1F465EA65F57Q50850597-5B12CAA4-4822-416E-81EC-635DEA6D451DQ50953713-DA9F064C-B8D0-4E54-904C-FE03BC36002DQ51082544-B57C4E85-1633-4228-8068-A0FBAF2D2F6FQ51286755-0D9F01A0-385B-40CF-A728-BD2FE76865CBQ51406488-3EFB01A7-C32F-4B6D-89E8-0AD885C4AF4DQ51552256-00822D94-F849-4B13-ABA2-4F912908785FQ51578623-52398B2A-B570-4375-873F-B5F04C360E7EQ51612607-B171B6DE-E4E0-4BEF-9420-046D0B2C6ED2
P2860
An "optimal" spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
An "optimal" spawning algorith ...... sion in nonadiabatic dynamics.
@en
An "optimal" spawning algorith ...... sion in nonadiabatic dynamics.
@nl
type
label
An "optimal" spawning algorith ...... sion in nonadiabatic dynamics.
@en
An "optimal" spawning algorith ...... sion in nonadiabatic dynamics.
@nl
prefLabel
An "optimal" spawning algorith ...... sion in nonadiabatic dynamics.
@en
An "optimal" spawning algorith ...... sion in nonadiabatic dynamics.
@nl
P2093
P2860
P356
P1476
An "optimal" spawning algorith ...... sion in nonadiabatic dynamics.
@en
P2093
Benjamin Kaduk
Joshua D Coe
Sandy Yang
P2860
P304
P356
10.1063/1.3103930
P407
P577
2009-04-01T00:00:00Z