Recent progress in surface hop**: 2011–2015
Developed 25 years ago, Tully's fewest switches surface hop** (FSSH) has proven to be
the most popular approach for simulating quantum-classical dynamics in a broad variety of …
the most popular approach for simulating quantum-classical dynamics in a broad variety of …
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
A review is given on the multiconfiguration time-dependent Hartree (MCTDH) method, which
is an algorithm for propagating wavepackets. The formal derivation, numerical …
is an algorithm for propagating wavepackets. The formal derivation, numerical …
Bridging quantum and classical plasmonics with a quantum-corrected model
Electromagnetic coupling between plasmonic resonances in metallic nanoparticles allows
for engineering of the optical response and generation of strong localized near-fields …
for engineering of the optical response and generation of strong localized near-fields …
Molecular dynamics with electronic transitions
JC Tully - The Journal of Chemical Physics, 1990 - pubs.aip.org
A method is proposed for carrying out molecular dynamics simulations of processes that
involve electronic transitions. The time dependent electronic Schrödinger equation is solved …
involve electronic transitions. The time dependent electronic Schrödinger equation is solved …
[LIVRE][B] Advanced computing in electron microscopy
EJ Kirkland - 1998 - Springer
Earl J. Kirkland Third Edition Earl J. Kirkland Third Edition Page 1 Earl J. Kirkland Advanced
Computing in Electron Microscopy Third Edition Earl J. Kirkland Advanced Computing in …
Computing in Electron Microscopy Third Edition Earl J. Kirkland Advanced Computing in …
Theoretical insights into photoinduced charge transfer and catalysis at oxide interfaces
As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …
An accurate and efficient scheme for propagating the time dependent Schrödinger equation
H Tal‐Ezer, R Kosloff - The Journal of chemical physics, 1984 - pubs.aip.org
A new propagation scheme for the time dependenJ.. Schrodinge~ equation is based on a
Chebychev polynomial expansion of the evolution operator U= exp (-iHt). Combined with the …
Chebychev polynomial expansion of the evolution operator U= exp (-iHt). Combined with the …
Time-dependent quantum-mechanical methods for molecular dynamics
R Kosloff - The Journal of Physical Chemistry, 1988 - ACS Publications
I. Introduction Chemical change is brought about by the motion of electrons and nuclei within
reactingmolecules. The description of this internal motion is the subject of molecular …
reactingmolecules. The description of this internal motion is the subject of molecular …
Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl
The multiconfigurational time-dependent Hartree (MCTDH) approximation to the
timedependent Schr6dinger equation is tested for a realistic three-dimensional example, the …
timedependent Schr6dinger equation is tested for a realistic three-dimensional example, the …
[LIVRE][B] Multidimensional quantum dynamics: MCTDH theory and applications
The first book dedicated to this new and powerful computational method begins with a
comprehensive description of MCTDH and its theoretical background. There then follows a …
comprehensive description of MCTDH and its theoretical background. There then follows a …