A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations-Reference-Cited by-同舟云学术

A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations

Published:2020-06-08 Issue:7 Volume:16 Page:4454-4469
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bonafé Franco P.¹²³^ORCID,Aradi Bálint⁴,Hourahine Ben⁵^ORCID,Medrano Carlos R.²³^ORCID,Hernández Federico J.²³⁶,Frauenheim Thomas⁴⁷,Sánchez Cristián G.⁸^ORCID

Affiliation:

1. Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany

2. Universidad Nacional de Córdoba, Facultad de Ciencias Químicas, Departamento de Química Teórica y Computacional, Córdoba, Argentina

3. Instituto de Investigaciones en Fisicoquímica de Córdoba, INFIQC (CONICET - Universidad Nacional de Córdoba), Córdoba, Argentina

4. Bremen Center for Computational Materials Science, Universitát Bremen, Bremen, Germany

5. SUPA, Department of Physics, John Anderson Building, The University of Strathclyde, 107 Rottenrow, Glasgow G15 6QN, United Kingdom

6. Department of Physics, Universidad de Santiago de Chile, Av. Ecuador 3493, Santiago, Chile

7. Computational Science Research Center (CSRC) Beijing and Computational Science and Applied Research (CSAR) Institute, Shenzhen, China

8. Instituto Interdisciplinario de Ciencias Básicas, Universidad Nacional de Cuyo, CONICET, Facultad de Ciencias Exactas y Naturales, Mendoza, Argentina

Funder

Consejo Nacional de Investigaciones Cient?ficas y T?cnicas

Deutsche Forschungsgemeinschaft

Fondo para la Investigaci?n Cient?fica y Tecnol?gica

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01217

Reference113 articles.

1. Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory