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Excited state dynamics in monolayer black phosphorus revisited: Accounting for many-body effects

The Journal of chemical physics, 2021-10, Vol.155 (13), p.134106-134106

Akimov, Alexey V.

2021

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Extending the Time Scales of Nonadiabatic Molecular Dynamics via Machine Learning in the Time Domain

The journal of physical chemistry letters, 2021-12, Vol.12 (50), p.12119-12128

Akimov, Alexey V

2021

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Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

Journal of chemical theory and computation, 2014-02, Vol.10 (2), p.789-804

2014

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Libra: An open-Source "methodology discovery" library for quantum and classical dynamics simulations

Journal of computational chemistry, 2016-06, Vol.37 (17), p.1626-1649

Akimov, Alexey V.

2016

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Energy-Conserving and Thermally Corrected Neglect of Back-Reaction Approximation Method for Nonadiabatic Molecular Dynamics

The journal of physical chemistry letters, 2023-12, Vol.14 (51), p.11673-11683

Akimov, Alexey V.

2023

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Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

Chemical reviews, 2015-06, Vol.115 (12), p.5797-5890

2015

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Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications

Journal of physics. Condensed matter, 2020-02, Vol.32 (7), p.073001-073001

2020

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A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics

The journal of physical chemistry letters, 2018-10, Vol.9 (20), p.6096-6102

Akimov, Alexey V

2018

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A Simple Solution to Trivial Crossings: A Stochastic State Tracking Approach

The journal of physical chemistry letters, 2021-01, Vol.12 (2), p.850-860

2021

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The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

Journal of chemical theory and computation, 2013-11, Vol.9 (11), p.4959-4972

2013

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Nonradiative Electron–Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study

The journal of physical chemistry letters, 2016-02, Vol.7 (4), p.653-659

2016

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Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials

The journal of physical chemistry letters, 2020-12, Vol.11 (23), p.10073-10080

2020

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Nonadiabatic Dynamics in Si and CdSe Nanoclusters: Many-Body vs Single-Particle Treatment of Excited States

Journal of chemical theory and computation, 2021-02, Vol.17 (2), p.678-693

2021

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Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface

Journal of the American Chemical Society, 2014-01, Vol.136 (4), p.1599-1608

2014

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Non-adiabatic molecular dynamics with ΔSCF excited states

Journal of physics. Condensed matter, 2018-12, Vol.30 (48), p.484002-484002

2018

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Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids

Journal of chemical theory and computation, 2022-09, Vol.18 (9), p.5157-5180

2022

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A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation

The Journal of chemical physics, 2019-09, Vol.151 (12)

2019

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Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals

Journal of chemical theory and computation, 2016-12, Vol.12 (12), p.5719-5736

Akimov, Alexey V

2016

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Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces

Chemical reviews, 2013-06, Vol.113 (6), p.4496-4565

2013

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Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics

Theoretical chemistry accounts, 2023-08, Vol.142 (8), Article 68

2023

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Dependence of Electron–Hole Recombination Rates on Charge Carrier Concentration: A Case Study of Nonadiabatic Molecular Dynamics in Graphitic Carbon Nitride Monolayers

Journal of physical chemistry. C, 2023-05, Vol.127 (19), p.9083-9096

2023

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Crystal Symmetry and Static Electron Correlation Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites

The journal of physical chemistry letters, 2021-03, Vol.12 (9), p.2444-2453

2021

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Machine-Learned Kohn–Sham Hamiltonian Mapping for Nonadiabatic Molecular Dynamics

Journal of chemical theory and computation, 2024-04, Vol.20 (8), p.2992-3007

2024

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The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package

International journal of quantum chemistry, 2023-04, Vol.123 (8), p.n/a

2023

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Criticality of Symmetry in Rational Design of Chalcogenide Perovskites

The journal of physical chemistry letters, 2018-01, Vol.9 (1), p.248-257

2018

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Excited state dynamics in monolayer black phosphorus revisited: Accounting for many-body effects

Extending the Time Scales of Nonadiabatic Molecular Dynamics via Machine Learning in the Time Domain

Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

Libra: An open-Source "methodology discovery" library for quantum and classical dynamics simulations

Energy-Conserving and Thermally Corrected Neglect of Back-Reaction Approximation Method for Nonadiabatic Molecular Dynamics

Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications

A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics

A Simple Solution to Trivial Crossings: A Stochastic State Tracking Approach

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

Nonradiative Electron–Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study

Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials

Nonadiabatic Dynamics in Si and CdSe Nanoclusters: Many-Body vs Single-Particle Treatment of Excited States

Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface

Non-adiabatic molecular dynamics with ΔSCF excited states

Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids

A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation

Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals

Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces

Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics

Dependence of Electron–Hole Recombination Rates on Charge Carrier Concentration: A Case Study of Nonadiabatic Molecular Dynamics in Graphitic Carbon Nitride Monolayers

Crystal Symmetry and Static Electron Correlation Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites

Machine-Learned Kohn–Sham Hamiltonian Mapping for Nonadiabatic Molecular Dynamics

The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package

Criticality of Symmetry in Rational Design of Chalcogenide Perovskites

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