scholarly journals Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

2015 ◽  
Vol 11 (3) ◽  
pp. 980-991 ◽  
Author(s):  
Michal Repisky ◽  
Lukas Konecny ◽  
Marius Kadek ◽  
Stanislav Komorovsky ◽  
Olga L. Malkin ◽  
...  
Keyword(s):  
Real Time ◽  
Excitation Energies ◽  
Sham Equation ◽  
Time Propagation

scholarly journals Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

2017 ◽  
Vol 13 (9) ◽  
pp. 4410-4420 ◽  
Author(s):  
Soumen Ghosh ◽  
Amity Andersen ◽  
Laura Gagliardi ◽  
Christopher J. Cramer ◽  
Niranjan Govind
Keyword(s):  
Real Time ◽  
Optical Spectra ◽  
Organic Systems ◽  
Time Propagation ◽  
Effective Hamiltonians

scholarly journals Real time propagation of the exact two component time-dependent density functional theory

2016 ◽  
Vol 145 (10) ◽  
pp. 104107 ◽  
Author(s):  
Joshua J. Goings ◽  
Joseph M. Kasper ◽  
Franco Egidi ◽  
Shichao Sun ◽  
Xiaosong Li
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Two Component ◽  
Time Propagation ◽  
Component Time ◽  
Dependent Density

scholarly journals Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation

2021 ◽  
Vol 155 (10) ◽  
pp. 100901
Author(s):  
Christopher Shepard ◽  
Ruiyi Zhou ◽  
Dillon C. Yost ◽  
Yi Yao ◽  
Yosuke Kanai
Keyword(s):  
Plane Wave ◽  
Real Time ◽  
Electronic Excitation ◽  
Time Propagation

scholarly journals Propagation Vectors Facilitate Differentiation between Conduction Block, Slow Conduction and Wavefront Collision

2021 ◽  
Author(s):  
Hagai D. Yavin ◽  
Zachary P, Bubar ◽  
Koji Higuchi ◽  
Jakub Sroubek ◽  
Jonathan Yarnitsky ◽  
...  
Keyword(s):  
Real Time ◽  
Conduction Block ◽  
Atrial Pacing ◽  
Lateral Direction ◽  
Slow Conduction ◽  
Time Propagation ◽  
Complex Patterns ◽  
Activation Mapping ◽  
Ablation Line

Background - Differentiation between conduction block, slow conduction, and wavefront collision can be difficult using activation mapping alone, often requiring differential pacing. Therefore, a real-time method for determination of complex patterns of conduction may be desired. We hereby report a novel algorithm for displaying propagation vectors, allowing differentiation between complex patterns of conduction and facilitating real-time detection of block during ablation. Methods - In 10 swine, a chronic transcaval ablation line with an intentional gap or complete block was created, simulating conduction block, slow conduction and wavefront collision. The line was mapped during atrial pacing using Carto 3 and a novel high-resolution array that includes 48 mini-electrodes (surface area-0.9mm 2 , spacing 2.4mm) distributed over 6 splines (Optrell™, Biosense Webster). Propagation vectors were created from unipolar waveforms of adjacent electrodes along and across splines that were acquired at single beats. In order to examine the utility of propagation vectors for detection conduction block during ablation, a cavotricuspid isthmus line (CTI) was created during coronary sinus pacing with the array positioned lateral to the line. Results - Propagation vectors detected the gap in all 6 interrupted ablation line, while activation maps only identified gap in 3/6 lines; in the remainder, activation maps alone could not differentiate between conduction block, slow conduction or wavefront collision. Propagation vectors accurately determined block in all 4 contiguous ablation line, while activation maps suggested conduction block or was indeterminant due to wavefront collision in 2/4 lines. CTI block was detected during ablation by abrupt reversal of propagation vectors from a lateral to a septal direction and acute reconnection was detected by reversal of the propagating vectors back to a lateral direction. Conclusions - Real-time propagation vectors enhance the ability of standard activation maps to differentiate between complex patterns of conduction, including determination of conduction block during ablation.

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