Cited by 608

The DOI matches its Crossref record; 89 of the 89 references it cites were found in a registry or an index.

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

Open access

Akimov, Alexey V., Prezhdo, Oleg V.·2014·Journal of Chemical Theory and Computation

Open this paper in CoChat — free account

Abstract

In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID program, developed for the purpose of performing nonadiabatic molecular dynamics simulations in large-scale condensed matter systems. The methodological aspects and the basic capabilities of the program have been extensively discussed. In the present work, we perform a thorough investigation of advanced capabilities of the program, namely, the advanced integration techniques for the time-dependent Schrodinger equation (TD-SE), the decoherence corrections via decoherence-induced surface hopping, the use of multiexciton basis configurations, and the direct simulation of photoexcitation via explicit light-matter interaction. We demonstrate the importance of the mentioned features by studying the electronic dynamics in a variety of systems. In particular, we demonstrate that the advanced integration techniques for solving TD-SE may lead to a significant speedup of the calculations and provide more stable solutions. We show that decoherence is necessary for accurate description of slow relaxation processes such as electron-hole recombination in solid C60. By using multiexciton configurations and direct, nonperturbative treatment of field-matter interactions, we found nontrivial optimality conditions for the multiple exciton generation in a small silicon cluster.

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

Integrity signals

Registry

Crossref · 10.1021/ct400934c

Cites

89 of 89 references verified0 citation errors · 0 not checkable

Statistics

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Perdew, J. P., Burke, K., & Ernzerhof, M. (1997) · Physical Review Letters · doi:10.1103/physrevlett.78.1396 · Cited by 14,614
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
Verlet, L. (1967) · Physical Review · doi:10.1103/physrev.159.98 · Cited by 9,534
Solar Water Splitting Cells
Walter, M. G., Warren, E. L., McKone, J. R., Boettcher, S. W., Mi, Q., Santori, E. A., & Lewis, N. S. (2010) · Chemical Reviews · doi:10.1021/cr1002326 · Cited by 9,388
Dye-Sensitized Solar Cells
Hagfeldt, A., Boschloo, G., Sun, L., Kloo, L., & Pettersson, H. (2010) · Chemical Reviews · doi:10.1021/cr900356p · Cited by 8,931
Molecular dynamics simulations at constant pressure and/or temperature
Andersen, H. C. (1980) · The Journal of Chemical Physics · doi:10.1063/1.439486 · Cited by 5,758
Principles of Nonlinear Optical Spectroscopy
Mukamel, S. (1995) · Cited by 4,640
Molecular dynamics with electronic transitions
Tully, J. C. (1990) · The Journal of Chemical Physics · doi:10.1063/1.459170 · Cited by 4,000
Photocatalyst releasing hydrogen from water
Maeda, K., Teramura, K., Lu, D., Takata, T., Saito, N., Inoue, Y., & Domen, K. (2006) · Nature · doi:10.1038/440295a · Cited by 2,812
On the product of semi-groups of operators
Trotter, H. F. (1959) · Proceedings of the American Mathematical Society · doi:10.1090/s0002-9939-1959-0108732-6 · Cited by 2,282
The Zeno’s paradox in quantum theory
Misra, B., & Sudarshan, E. C. G. (1977) · Journal of Mathematical Physics · doi:10.1063/1.523304 · Cited by 2,272
Self-energy operators and exchange-correlation potentials in semiconductors
Godby, R. W., Schlüter, M., & Sham, L. J. (1988) · Physical Review B · doi:10.1103/physrevb.37.10159 · Cited by 1,406
Semiconductor Quantum Dots and Quantum Dot Arrays and Applications of Multiple Exciton Generation to Third-Generation Photovoltaic Solar Cells
Nozik, A. J., Beard, M. C., Luther, J. M., Law, M., Ellingson, R. J., & Johnson, J. C. (2010) · Chemical Reviews · doi:10.1021/cr900289f · Cited by 1,278
Quantum Zeno effect
Itano, W. M., Heinzen, D. J., Bollinger, J. J., & Wineland, D. J. (1990) · Physical Review A · doi:10.1103/physreva.41.2295 · Cited by 1,180
Quantum‐Dot‐Sensitized Solar Cells
Rühle, S., Shalom, M., & Zaban, A. (2010) · ChemPhysChem · doi:10.1002/cphc.201000069 · Cited by 924
octopus:a tool for the application of time‐dependent density functional theory
Castro, A., Appel, H., Oliveira, M., Rozzi, C. A., Andrade, X., Lorenzen, F., Marques, M. A. L., Gross, E. K. U., & Rubio, A. (2006) · physica status solidi (b) · doi:10.1002/pssb.200642067 · Cited by 894
Hot-Electron Transfer from Semiconductor Nanocrystals
Tisdale, W. A., Williams, K. J., Timp, B. A., Norris, D. J., Aydil, E. S., & Zhu, X.-Y. (2010) · Science · doi:10.1126/science.1185509 · Cited by 871
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
Akimov, A. V., & Prezhdo, O. V. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400641n · Cited by 818
Self-citation
Multiple Exciton Generation in Colloidal Silicon Nanocrystals
Beard, M. C., Knutsen, K. P., Yu, P., Luther, J. M., Song, Q., Metzger, W. K., Ellingson, R. J., & Nozik, A. J. (2007) · Nano Letters · doi:10.1021/nl071486l · Cited by 804
octopus: a first-principles tool for excited electron–ion dynamics
Marques, M. (2003) · Computer Physics Communications · doi:10.1016/s0010-4655(02)00686-0 · Cited by 782
Decoherence-induced surface hopping
Jaeger, H. M., Fischer, S., & Prezhdo, O. V. (2012) · The Journal of Chemical Physics · doi:10.1063/1.4757100 · Cited by 737
Self-citation
Multiple exciton generation in semiconductor quantum dots
Nozik, A. J. (2008) · Chemical Physics Letters · doi:10.1016/j.cplett.2008.03.094 · Cited by 660
Stretched-exponential relaxation arising from dispersive diffusion of hydrogen in amorphous silicon
Kakalios, J., Street, R. A., & Jackson, W. B. (1987) · Physical Review Letters · doi:10.1103/physrevlett.59.1037 · Cited by 621
Electronic structure of solidC60: Experiment and theory
Weaver, J. H., Martins, J. L., Komeda, T., Chen, Y., Ohno, T. R., Kroll, G. H., Troullier, N., Haufler, R. E., & Smalley, R. E. (1991) · Physical Review Letters · doi:10.1103/physrevlett.66.1741 · Cited by 592
Electronic resonance with anticorrelated pigment vibrations drives photosynthetic energy transfer outside the adiabatic framework
Tiwari, V., Peters, W. K., & Jonas, D. M. (2013) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1211157110 · Cited by 566
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
Akimov, A. V., Neukirch, A. J., & Prezhdo, O. V. (2013) · Chemical Reviews · doi:10.1021/cr3004899 · Cited by 544
Self-citation
Observing the Multiexciton State in Singlet Fission and Ensuing Ultrafast Multielectron Transfer
Chan, W.-L., Ligges, M., Jailaubekov, A., Kaake, L., Miaja-Avila, L., & Zhu, X.-Y. (2011) · Science · doi:10.1126/science.1213986 · Cited by 528
Photocatalytic water splitting by RuO2-loaded metal oxides and nitrides with d0- and d10 -related electronic configurations
Inoue, Y. (2009) · Energy & Environmental Science · doi:10.1039/b816677n · Cited by 522
The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems
Barbatti, M., Granucci, G., Persico, M., Ruckenbauer, M., Vazdar, M., Eckert-Maksić, M., & Lischka, H. (2007) · Journal of Photochemistry and Photobiology A: Chemistry · doi:10.1016/j.jphotochem.2006.12.008 · Cited by 500
ULTRAFAST ELECTRON TRANSFER AT THE MOLECULE-SEMICONDUCTOR NANOPARTICLE INTERFACE
Anderson, N. A., & Lian, T. (2005) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.55.091602.094347 · Cited by 490
Including quantum decoherence in surface hopping
Granucci, G., Persico, M., & Zoccante, A. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3489004 · Cited by 463
Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets
Zimmerman, P. M., Bell, F., Casanova, D., & Head-Gordon, M. (2011) · Journal of the American Chemical Society · doi:10.1021/ja208431r · Cited by 455
Breaking the phonon bottleneck in nanometer quantum dots: Role of Auger-like processes
Efros, A. L., Kharchenko, V. A., & Rosen, M. (1995) · Solid State Communications · doi:10.1016/0038-1098(94)00760-8 · Cited by 421
DNA Excited-State Dynamics: Ultrafast Internal Conversion and Vibrational Cooling in a Series of Nucleosides
Pecourt, J.-M. L., Peon, J., & Kohler, B. (2001) · Journal of the American Chemical Society · doi:10.1021/ja0161453 · Cited by 411
Singlet fission in pentacene through multi-exciton quantum states
Zimmerman, P. M., Zhang, Z., & Musgrave, C. B. (2010) · Nature Chemistry · doi:10.1038/nchem.694 · Cited by 406
Quantum decoherence in mixed quantum-classical systems: Nonadiabatic processes
Bittner, E. R., & Rossky, P. J. (1995) · The Journal of Chemical Physics · doi:10.1063/1.470177 · Cited by 405
A new photocatalytic water splitting system under visible light irradiation mimicking a Z-scheme mechanism in photosynthesis
Sayama, K., Mukasa, K., Abe, R., Abe, Y., & Arakawa, H. (2002) · Journal of Photochemistry and Photobiology A: Chemistry · doi:10.1016/s1010-6030(02)00070-9 · Cited by 385
A new type of water splitting system composed of two different TiO2 photocatalysts (anatase, rutile) and a IO3−/I− shuttle redox mediator
Abe, R., Sayama, K., Domen, K., & Arakawa, H. (2001) · Chemical Physics Letters · doi:10.1016/s0009-2614(01)00790-4 · Cited by 361
Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories
Zhu, C., Nangia, S., Jasper, A. W., & Truhlar, D. G. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1793991 · Cited by 360
Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations
Prezhdo, O. V., & Rossky, P. J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474312 · Cited by 338
Self-citation
Exciton Multiplication and Relaxation Dynamics in Quantum Dots: Applications to Ultrahigh-Efficiency Solar Photon Conversion
Nozik, A. J. (2005) · Inorganic Chemistry · doi:10.1021/ic0508425 · Cited by 321
Mean-field molecular dynamics with surface hopping
Prezhdo, O. V., & Rossky, P. J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474382 · Cited by 320
Self-citation
Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots
Kilina, S. V., Neukirch, A. J., Habenicht, B. F., Kilin, D. S., & Prezhdo, O. V. (2013) · Physical Review Letters · doi:10.1103/physrevlett.110.180404 · Cited by 298
Self-citation
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project
Andrade, X., Alberdi-Rodriguez, J., Strubbe, D. A., Oliveira, M. J. T., Nogueira, F., Castro, A., Muguerza, J., Arruabarrena, A., Louie, S. G., Aspuru-Guzik, A., et al. (2012) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/24/23/233202 · Cited by 281
AbInitio Nonadiabatic Molecular Dynamics of the Ultrafast Electron Injection across the Alizarin−TiO2Interface
Duncan, W. R., Stier, W. M., & Prezhdo, O. V. (2005) · Journal of the American Chemical Society · doi:10.1021/ja042156v · Cited by 262
Self-citation
Combinatorial approaches for the identification and optimization of oxide semiconductors for efficient solar photoelectrolysis
Woodhouse, M., & Parkinson, B. A. (2009) · Chem. Soc. Rev. · doi:10.1039/b719545c · Cited by 259
Breaking the Phonon Bottleneck in PbSe and CdSe Quantum Dots: Time-Domain Density Functional Theory of Charge Carrier Relaxation
Kilina, S. V., Kilin, D. S., & Prezhdo, O. V. (2009) · ACS Nano · doi:10.1021/nn800674n · Cited by 258
Self-citation
Implementation of surface hopping molecular dynamics using semiempirical methods
Fabiano, E., Keal, T. W., & Thiel, W. (2008) · Chemical Physics · doi:10.1016/j.chemphys.2008.01.044 · Cited by 256
Applications of the generalized Trotter formula
De Raedt, H., & De Raedt, B. (1983) · Physical Review A · doi:10.1103/physreva.28.3575 · Cited by 240
Nonadiabatic Car-Parrinello Molecular Dynamics
Doltsinis, N. L., & Marx, D. (2002) · Physical Review Letters · doi:10.1103/physrevlett.88.166402 · Cited by 238
Photo-induced Charge Separation across the Graphene–TiO2 Interface Is Faster than Energy Losses: A Time-Domain ab Initio Analysis
Long, R., English, N. J., & Prezhdo, O. V. (2012) · Journal of the American Chemical Society · doi:10.1021/ja3063953 · Cited by 238
Self-citation
Maximizing Singlet Fission in Organic Dimers: Theoretical Investigation of Triplet Yield in the Regime of Localized Excitation and Fast Coherent Electron Transfer
Greyson, E. C., Vura-Weis, J., Michl, J., & Ratner, M. A. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp907392q · Cited by 230
A Combination of Two Visible-Light Responsive Photocatalysts for Achieving the Z-Scheme in the Solid State
Yun, H. J., Lee, H., Kim, N. D., Lee, D. M., Yu, S., & Yi, J. (2011) · ACS Nano · doi:10.1021/nn2006738 · Cited by 222
Atomistic Study of the Long-Lived Quantum Coherences in the Fenna-Matthews-Olson Complex
Shim, S., Rebentrost, P., Valleau, S., & Aspuru-Guzik, A. (2012) · Biophysical Journal · doi:10.1016/j.bpj.2011.12.021 · Cited by 219
Relationship between Quantum Decoherence Times and Solvation Dynamics in Condensed Phase Chemical Systems
Prezhdo, O. V., & Rossky, P. J. (1998) · Physical Review Letters · doi:10.1103/physrevlett.81.5294 · Cited by 219
Self-citation
Implementation of ab initio multiple spawning in the Molpro quantum chemistry package
Levine, B. G., Coe, J. D., Virshup, A. M., & Martínez, T. J. (2008) · Chemical Physics · doi:10.1016/j.chemphys.2008.01.014 · Cited by 217
Ultrafast dynamics of ligand-field excited states
Juban, E. A., Smeigh, A. L., Monat, J. E., & McCusker, J. K. (2006) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.02.010 · Cited by 216
Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes
Martsinovich, N., & Troisi, A. (2011) · Energy & Environmental Science · doi:10.1039/c1ee01906f · Cited by 214
Semiclassical evaluation of nonadiabatic rates in condensed phases
Neria, E., & Nitzan, A. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465409 · Cited by 214
Mean-field dynamics with stochastic decoherence (MF-SD): A new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence
Bedard-Hearn, M. J., Larsen, R. E., & Schwartz, B. J. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2131056 · Cited by 211
Nonadiabatic dynamics at metal surfaces: Independent-electron surface hopping
Shenvi, N., Roy, S., & Tully, J. C. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3125436 · Cited by 210
Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model
Vreven, T., Bernardi, F., Garavelli, M., Olivucci, M., Robb, M. A., & Schlegel, H. B. (1997) · Journal of the American Chemical Society · doi:10.1021/ja9725763 · Cited by 193
Quasiparticle energies in semiconductors: Self-energy correction to the local-density approximation
Gygi, F., & Baldereschi, A. (1989) · Physical Review Letters · doi:10.1103/physrevlett.62.2160 · Cited by 191
How Quantum Coherence Assists Photosynthetic Light-Harvesting
Strümpfer, J., Şener, M., & Schulten, K. (2012) · The Journal of Physical Chemistry Letters · doi:10.1021/jz201459c · Cited by 190
Ultrafast Excited-State Dynamics of Adenine and Monomethylated Adenines in Solution: Implications for the Nonradiative Decay Mechanism
Cohen, B., Hare, P. M., & Kohler, B. (2003) · Journal of the American Chemical Society · doi:10.1021/ja035628z · Cited by 189
Mean field approximation for the stochastic Schrödinger equation
Prezhdo, O. V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.480178 · Cited by 182
Self-citation
Non-Born–Oppenheimer trajectories with self-consistent decay of mixing
Zhu, C., Jasper, A. W., & Truhlar, D. G. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1648306 · Cited by 176
Nonradiative Decay Mechanisms in DNA Model Systems
Kohler, B. (2010) · The Journal of Physical Chemistry Letters · doi:10.1021/jz100491x · Cited by 167
Analysis of occupied and empty electronic states of C60
Martins, J. L., Troullier, N., & Weaver, J. H. (1991) · Chemical Physics Letters · doi:10.1016/0009-2614(91)85149-q · Cited by 148
Nonradiative Quenching of Fluorescence in a Semiconducting Carbon Nanotube: A Time-DomainAb InitioStudy
Habenicht, B. F., & Prezhdo, O. V. (2008) · Physical Review Letters · doi:10.1103/physrevlett.100.197402 · Cited by 130
Self-citation
High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells
Martsinovich, N., & Troisi, A. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp2026847 · Cited by 125
Quantum Anti-Zeno Acceleration of a Chemical Reaction
Prezhdo, O. V. (2000) · Physical Review Letters · doi:10.1103/physrevlett.85.4413 · Cited by 119
Self-citation
Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction
Shenvi, N., Subotnik, J. E., & Yang, W. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3603447 · Cited by 117
Nonadiabatic Dynamics of Positive Charge during Photocatalytic Water Splitting on GaN(10-10) Surface: Charge Localization Governs Splitting Efficiency
Akimov, A. V., Muckerman, J. T., & Prezhdo, O. V. (2013) · Journal of the American Chemical Society · doi:10.1021/ja4029395 · Cited by 117
Self-citation
Multiple Exciton Generation and Recombination Dynamics in Small Si and CdSe Quantum Dots: An Ab Initio Time-Domain Study
Hyeon‐Deuk, K., & Prezhdo, O. V. (2012) · ACS Nano · doi:10.1021/nn2038884 · Cited by 107
Self-citation
Physical Basis for Long-Lived Electronic Coherence in Photosynthetic Light-Harvesting Systems
Pachón, L. A., & Brumer, P. W. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz201189p · Cited by 97
Decoherent histories and nonadiabatic quantum molecular dynamics simulations
Bittner, E. R., & Rossky, P. J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.475013 · Cited by 91
Solvent-induced electronic decoherence: Configuration dependent dissipative evolution for solvated electron systems
Wong, K. F., & Rossky, P. J. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1468887 · Cited by 83
Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum Models
Zheng, S., Geva, E., & Dunietz, B. D. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct300700q · Cited by 82
Memory-Assisted Exciton Diffusion in the Chlorosome Light-Harvesting Antenna of Green Sulfur Bacteria
Fujita, T., Brookes, J. C., Saikin, S. K., & Aspuru‐Guzik, A. (2012) · The Journal of Physical Chemistry Letters · doi:10.1021/jz3008326 · Cited by 78
Photocatalytic Water Oxidation at the GaN (1010)−Water Interface
Shen, X., Small, Y. A., Wang, J., Allen, P. B., Fernández-Serra, M., Hybertsen, M. S., & Muckerman, J. T. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp102958s · Cited by 77
Anabaena sensory rhodopsin is a light-driven unidirectional rotor
Strambi, A., Durbeej, B., Ferré, N., & Olivucci, M. (2010) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1015085107 · Cited by 75
Absorption Spectra Related to Heterogeneous Electron Transfer Reactions: The Perylene TiO 2 System
Wang, L., Ernstorfer, R., Willig, F., et al. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp0500539 · Cited by 75
Surface Photovoltage at Nanostructures on Si Surfaces: Ab Initio Results
Kilin, D. S., & Micha, D. A. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp808908x · Cited by 56
Surface hopping with Ehrenfest excited potential
Fischer, S. A., Chapman, C. T., & Li, X. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3646920 · Cited by 47
An analysis of electronic dephasing in the spin-boson model
Hwang, H., & Rossky, P. J. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1742979 · Cited by 36
Excitation dynamics and relaxation in a molecular heterodimer
Balevičius, V., Gelžinis, A., Abramavičius, D., Mančal, T., & Valkūnas, L. (2012) · Chemical Physics · doi:10.1016/j.chemphys.2012.02.021 · Cited by 26
Phonon-mediated path-interference in electronic energy transfer
Hossein-Nejad, H., Olaya-Castro, A., & Scholes, G. D. (2012) · The Journal of Chemical Physics · doi:10.1063/1.3675844 · Cited by 26

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems
Zheng, Q., Chu, W., Zhao, C., Zhang, L., Guo, H., Wang, Y., Jiang, X., & Zhao, J. (2019) · WIREs Computational Molecular Science · doi:10.1002/wcms.1411 · Cited by 452

See all 608

Authors: Akimov, A. V., & Prezhdo, O. V.
Venue: Journal of Chemical Theory and Computation
Publisher: American Chemical Society (ACS)
Published: 2014-01-21
Volume: 10
Issue: 2
Pages: 789-804
ISSN: 1549-9618 (ISSN-L)
1549-9626
DOI: 10.1021/ct400934c
OpenAlex: W2318724650
Cited by: 608
References: 89
FWCI: 11.98
Type: journal article
Language: en
Open access: hybrid

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

Data sources

Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.

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

Abstract

Overview

Integrity signals

Verification

Claims the paper makes

Self-check

Citations

Cites

Cited by

Metadata

Record

About these checks

Data sources