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Single-Hessian thawed Gaussian approximation

Project: MOLEQULE

Updated at: 27-04-2024

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Project acronym MOLEQULE

On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra

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Updated at: 27-04-2024

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Project acronym MOLEQULE

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, ...

Project: MOLEQULE

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Project acronym MOLEQULE

On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximat...

Project: MOLEQULE

Updated at: 27-04-2024

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Project acronym MOLEQULE

Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations

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Updated at: 27-04-2024

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Project acronym MOLEQULE

On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectra

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Updated at: 27-04-2024

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Project acronym MOLEQULE

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation

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Project acronym MOLEQULE

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation

Project: MOLEQULE

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Project acronym MOLEQULE

On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature

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Several Semiclassical Approaches to Time-resolved Spectroscopy

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Project acronym MOLEQULE

High-order geometric integrators for representation-free Ehrenfest dynamics

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Updated at: 27-04-2024

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Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Therm...

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Project acronym MOLEQULE

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical i...

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Effects of high pulse intensity and chirp in two-dimensional electronic spectroscopy of an atomic vapor

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Project acronym MOLEQULE

On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectrosc...

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Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

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Project acronym MOLEQULE

An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation

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Project acronym MOLEQULE

Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double...

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Project acronym MOLEQULE

Efficient geometric integrators for the linear and nonlinear time-dependent Schrödinger equation

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Project acronym MOLEQULE

Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules

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On-the-Fly ab initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechani...

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Updated at: 27-04-2024

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Project acronym MOLEQULE

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conic...

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Updated at: 27-04-2024

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Project acronym MOLEQULE

A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations

Project: MOLEQULE

Updated at: 27-04-2024

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Project acronym MOLEQULE

Periodic Reporting for period 4 - MOLEQULE (Unraveling molecular quantum dynamics with accelerated ab initio algorithms)

Project: MOLEQULE

Updated at: 27-04-2024

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Project acronym MOLEQULE

Ab Initio Semiclassical Evaluation of Vibrationally Resolved Electronic Spectra With Thawed Gaussians

Project: MOLEQULE

Updated at: 27-04-2024

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Project acronym MOLEQULE

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

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Updated at: 27-04-2024

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A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid

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Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. ...

Project: MOLEQULE

Updated at: 27-04-2024

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Project acronym MOLEQULE

Efficient ab initio semiclassical dynamics for linear and nonlinear electronic spectroscopy

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Project acronym MOLEQULE

Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Appli...

Project: MOLEQULE

Updated at: 27-04-2024

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Project acronym MOLEQULE

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Single-Hessian thawed Gaussian approximation

On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, ...

On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximat...

Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations

On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectra

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation

On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature

Several Semiclassical Approaches to Time-resolved Spectroscopy

High-order geometric integrators for representation-free Ehrenfest dynamics

Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Therm...

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical i...

Effects of high pulse intensity and chirp in two-dimensional electronic spectroscopy of an atomic vapor

On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectrosc...

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation

Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double...

Efficient geometric integrators for the linear and nonlinear time-dependent Schrödinger equation

Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules

On-the-Fly ab initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechani...

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conic...

A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations

Periodic Reporting for period 4 - MOLEQULE (Unraveling molecular quantum dynamics with accelerated ab initio algorithms)

Ab Initio Semiclassical Evaluation of Vibrationally Resolved Electronic Spectra With Thawed Gaussians

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid

Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. ...

Efficient ab initio semiclassical dynamics for linear and nonlinear electronic spectroscopy

Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Appli...