ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems
出版年份 2021 全文链接
标题
ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems
作者
关键词
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出版物
Journal of Chemical Theory and Computation
Volume 17, Issue 3, Pages 1653-1661
出版商
American Chemical Society (ACS)
发表日期
2021-02-26
DOI
10.1021/acs.jctc.0c01200
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
- (2020) Tammie R. Nelson et al. CHEMICAL REVIEWS
- Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory
- (2020) Diptarka Hait et al. Journal of Chemical Theory and Computation
- Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems
- (2020) Momir Mališ et al. Journal of Chemical Theory and Computation
- Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
- (2020) Matteo De Santis et al. Journal of Chemical Theory and Computation
- Real-Time Time-Dependent Electronic Structure Theory
- (2020) Xiaosong Li et al. CHEMICAL REVIEWS
- Variational Density Functional Calculations of Excited States via Direct Optimization
- (2020) Gianluca Levi et al. Journal of Chemical Theory and Computation
- Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: The QM/FQFμ Model
- (2019) Tommaso Giovannini et al. Journal of Chemical Theory and Computation
- Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine
- (2019) Weiwei Xie et al. JOURNAL OF CHEMICAL PHYSICS
- Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps
- (2019) Marin Sapunar et al. Journal of Chemical Theory and Computation
- Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations
- (2019) Uliana Mordovina et al. Journal of Chemical Theory and Computation
- Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications
- (2019) Brendan Smith et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
- (2018) Rachel Crespo-Otero et al. CHEMICAL REVIEWS
- Simple Models for Difficult Electronic Excitations
- (2018) Giuseppe M. J. Barca et al. Journal of Chemical Theory and Computation
- Solution Structure and Ultrafast Vibrational Relaxation of the PtPOP Complex Revealed by ΔSCF-QM/MM Direct Dynamics Simulations
- (2018) Gianluca Levi et al. Journal of Physical Chemistry C
- Electronic Origin of Optically-Induced Sub-Picosecond Lattice Dynamics in MoSe2 Monolayer
- (2018) Lindsay Bassman et al. NANO LETTERS
- Comparison of internal conversion dynamics of azo and azoxy energetic moieties through the (S1/S0)CI conical Intersection: An ab initio multiple spawning study
- (2018) Jayanta Ghosh et al. CHEMICAL PHYSICS
- Dissecting energy level renormalization and polarizability enhancement of molecules at surfaces with subsystem TDDFT
- (2018) Alina Umerbekova et al. EUROPEAN PHYSICAL JOURNAL B
- Non-adiabatic molecular dynamics with ΔSCF excited states
- (2018) Ekadashi Pradhan et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Accuracy of trajectory surface-hopping methods: Test for a two-dimensional model of the photodissociation of phenol
- (2017) Weiwei Xie et al. JOURNAL OF CHEMICAL PHYSICS
- Ultrafast non-radiative dynamics of atomically thin MoSe2
- (2017) Ming-Fu Lin et al. Nature Communications
- Revealing electronic open quantum systems with subsystem TDDFT
- (2016) Alisa Krishtal et al. JOURNAL OF CHEMICAL PHYSICS
- Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution
- (2016) Samuel Andermatt et al. Journal of Chemical Theory and Computation
- A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
- (2016) Daniele Loco et al. Journal of Chemical Theory and Computation
- Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
- (2015) Tomasz A. Wesolowski et al. CHEMICAL REVIEWS
- Subsystem real-time time dependent density functional theory
- (2015) Alisa Krishtal et al. JOURNAL OF CHEMICAL PHYSICS
- Conservation of the pure adiabatic state in Ehrenfest dynamics of the photoisomerization of molecules
- (2015) Yoshiyuki Miyamoto et al. Scientific Reports
- Local electric dipole moments for periodic systems via density functional theory embedding
- (2014) Sandra Luber JOURNAL OF CHEMICAL PHYSICS
- Communication: Hartree-Fock description of excited states of H2
- (2014) Giuseppe M. J. Barca et al. JOURNAL OF CHEMICAL PHYSICS
- Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)
- (2013) Reinhard J. Maurer et al. JOURNAL OF CHEMICAL PHYSICS
- On the subsystem formulation of linear-response time-dependent DFT
- (2013) Michele Pavanello JOURNAL OF CHEMICAL PHYSICS
- Protein Effects on the Optical Spectrum of the Fenna–Matthews–Olson Complex from Fully Quantum Chemical Calculations
- (2013) Carolin König et al. Journal of Chemical Theory and Computation
- State-Specific Embedding Potentials for Excitation-Energy Calculations
- (2013) Csaba Daday et al. Journal of Chemical Theory and Computation
- Subsystem density-functional theory
- (2013) Christoph R. Jacob et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Role of electronic localization in the phosphorescence of iridium sensitizing dyes
- (2012) Burak Himmetoglu et al. JOURNAL OF CHEMICAL PHYSICS
- Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model
- (2012) Alisa Solovyeva et al. JOURNAL OF CHEMICAL PHYSICS
- Charge transfer excited state energies by perturbative delta self consistent field method
- (2012) Tunna Baruah et al. JOURNAL OF CHEMICAL PHYSICS
- Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model
- (2012) Eliot Boulanger et al. Journal of Chemical Theory and Computation
- Potential energy curves via double ionization potential calculations: example of 1,2-diazene molecule
- (2012) Monika Musiał et al. STRUCTURAL CHEMISTRY
- Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching
- (2011) Reinhard J. Maurer et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes
- (2011) Tim Kowalczyk et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum mechanical embedding theory based on a unique embedding potential
- (2011) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded Environments
- (2011) Georgios Fradelos et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Nonadiabatic nuclear dynamics of atomic collisions based on branching classical trajectories
- (2011) Andrey K. Belyaev et al. PHYSICAL REVIEW A
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
- (2010) Manuel Guidon et al. Journal of Chemical Theory and Computation
- Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study†
- (2010) Bernhard Sellner et al. JOURNAL OF PHYSICAL CHEMISTRY A
- On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.
- (2009) Tom Ziegler et al. JOURNAL OF CHEMICAL PHYSICS
- Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†
- (2008) Andrew T. B. Gilbert et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface
- (2008) Jörg Behler et al. PHYSICAL REVIEW B
- Δself-consistent field method to obtain potential energy surfaces of excited molecules on surfaces
- (2008) Jeppe Gavnholt et al. PHYSICAL REVIEW B
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