Related references
Note: Only part of the references are listed.Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression
Iakov Polyak et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps
Marin Sapunar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections
Yafu Guan et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Improved on-the-Fly MCTDH Simulations with Many-Body-Potential Tensor Decomposition and Projection Diabatization
Gareth W. Richings et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Fast Overlap Evaluations for Nonadiabatic Molecular Dynamics Simulations: Applications to SF-TDDFT and TDDFT
Seunghoon Lee et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Nonadiabatic scattering of NO off Au3 clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions
Christopher Robertson et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
The DFT/MRCI method
Christel M. Marian et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2019)
Diabatic Hamiltonian construction in van der Waals heterostructure complexes
Yu Xie et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces
Gareth W. Richings et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
The role of the charge-transfer states in the ultrafast excitonic dynamics of the DTDCTB dimers embedded in a crystal environment
Shengshi Jiang et al.
CHEMICAL PHYSICS (2018)
On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function
Adrian Heil et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
DFT/MRCI Hamiltonian for odd and even numbers of electrons
Adrian Heil et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Localized diabatization applied to excitons in molecular crystals
Zuxin Jin et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces
Gareth W. Richings et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Ultrafast Excited-State Energy Transfer in DTDCTB Dimers Embedded in a Crystal Environment: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree Method
Shengshi Jiang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes
Yu Xie et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces
Gareth W. Richings et al.
CHEMICAL PHYSICS LETTERS (2017)
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz
Nils Wittenbrink et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces
Florian Venghaus et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Redesign of the DFT/MRCI Hamiltonian
Igor Lyskov et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Efficient and Flexible Computation of Many-Electron Wave Function Overlaps
Felix Plasser et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Diabatization for Time-Dependent Density Functional Theory: Exciton Transfers and Related Conical Intersections
Hiroyuki Tamura
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers
Simon P. Neville et al.
NATURE COMMUNICATIONS (2016)
A Practical Diabatisation Scheme for Use with the Direct-Dynamics Variational Multi-Configuration Gaussian Method
Gareth W. Richings et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Block diagonalization of the equation-of-motion coupled cluster effective Hamiltonian: Treatment of diabatic potential constants and triple excitations
Robert J. Cave et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations
Sebastian Mai et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Fragment transition density method to calculate electronic coupling for excitation energy transfer
Alexander A. Voityuk
JOURNAL OF CHEMICAL PHYSICS (2014)
Diabatization based on the dipole and quadrupole: The DQ method
Chad E. Hoyer et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals
Ke R. Yang et al.
CHEMICAL PHYSICS LETTERS (2013)
The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules of Atmospheric Interest
H. Keller-Rudek et al.
EARTH SYSTEM SCIENCE DATA (2013)
Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
Felix Plasser et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions
Felix Plasser et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Exciton Dissociation at Thiophene/Fullerene Interfaces: The Electronic Structures and Quantum Dynamics
Hiroyuki Tamura et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
A study of the valence shell electronic states of pyrimidine and pyrazine by photoabsorption spectroscopy and time-dependent density functional theory calculations
M. Stener et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2011)
Multimode vibronic coupling effects in molecules
L. S. Cederbaum et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data
Xiaolei Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings
Jiri Pittner et al.
CHEMICAL PHYSICS (2009)
Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene
Nemanja Gavrilov et al.
CHEMICAL PHYSICS (2008)
Singlet and triplet excited states and intersystem crossing in free-base porphyrin: TDDFT and DFT/MRCI study
Serhiy Perun et al.
CHEMPHYSCHEM (2008)
Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics
G. A. Worth et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2008)
Excited states of thiophene: ring opening as deactivation mechanism
Susanne Salzmann et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
The concept of regularized diabatic states for a general conical intersection
H Köppel et al.
MOLECULAR PHYSICS (2006)
A new pathway for the rapid decay of electronically excited adenine
CM Marian
JOURNAL OF CHEMICAL PHYSICS (2005)
Regularized diabatic states and quantum dynamics on intersecting potential energy surfaces
H Koppel
FARADAY DISCUSSIONS (2004)
On Lowdin's method of symmetric orthogonalization
I Mayer
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
H Nakamura et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Direct semiclassical simulation of photochemical processes with semiempirical wave functions
G Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
MH Beck et al.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2000)
Share Paper
