Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time-Dependent Density Functional Theory

Oz, Annabelle; Nitzan, Abraham; Hod, Oded; Peralta, Juan E.

doi:10.1021/acs.jctc.3c00311

Title: Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time-Dependent Density Functional Theory

Journal Article · 18 October 2023 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.3c00311 · OSTI ID:2202876

Oz, Annabelle ^[1];

^[2];

^[1];

^[3]

Tel Aviv University, Tel Aviv (Israel)
Tel Aviv University, Tel Aviv (Israel); University of Pennsylvania, Philadelphia, PA (United States)
Central Michigan University, Mount Pleasant, MI (United States)

A first-principles approach to describe electron dynamics in open quantum systems driven far from equilibrium via external time-dependent stimuli is introduced. Within this approach, the driven Liouville-von Neumann methodology is used to impose open boundary conditions on finite model systems whose dynamics is described using time-dependent density functional theory. As a proof of concept, the developed methodology is applied to simple spin-compensated model systems, including a hydrogen chain and a graphitic molecular junction. Good agreement between steady-state total currents obtained via direct propagation and those obtained from the self-consistent solution of the corresponding Sylvester equation indicates the validity of the implementation. The capability of the new computational approach to analyze, from first principles, non-equilibrium dynamics of open quantum systems in terms of temporally and spatially resolved current densities is demonstrated. Future extensions of the approach toward the description of dynamical magnetization and decoherence effects are briefly discussed.

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Research Organization:: Tel Aviv University, Tel Aviv (Israel)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0005027

OSTI ID:: 2202876

Alternate ID(s):: OSTI ID: 2208743

Journal Information:: Journal of Chemical Theory and Computation, Vol. 19, Issue 21; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (97)

Accumulative reservoir construction: Bridging continuously relaxed and periodically refreshed extended reservoirs Wójtowicz, Gabriela; Purkayastha, Archak; Zwolak, Michael Physical Review B, Vol. 107, Issue 3 https://doi.org/10.1103/physrevb.107.035150	journal	January 2023
Phase Coherent Electronics: A Molecular Switch Based on Quantum Interference Baer, Roi; Neuhauser, Daniel Journal of the American Chemical Society, Vol. 124, Issue 16 https://doi.org/10.1021/ja016605s	journal	April 2002
First-principles investigation of dynamical properties of molecular devices under a steplike pulse Xing, Yanxia; Wang, Bin; Wang, Jian Physical Review B, Vol. 82, Issue 20 https://doi.org/10.1103/physrevb.82.205112	journal	November 2010
Numerical Approach to Nonequilibrium Quantum Thermodynamics: Nonperturbative Treatment of the Driven Resonant Level Model Based on the Driven Liouville von-Neumann Formalism Oz, Annabelle; Hod, Oded; Nitzan, Abraham Journal of Chemical Theory and Computation, Vol. 16, Issue 2 https://doi.org/10.1021/acs.jctc.9b00999	journal	December 2019
Is Molecular Rectification Caused by Asymmetric Electrode Couplings or by a Molecular Bias Drop? Zhang, Gaibo; Ratner, Mark A.; Reuter, Matthew G. The Journal of Physical Chemistry C, Vol. 119, Issue 11 https://doi.org/10.1021/jp5093515	journal	March 2015
Thermoelectric transport within density functional theory Sobrino, Nahual; Eich, Florian; Stefanucci, Gianluca Physical Review B, Vol. 104, Issue 12 https://doi.org/10.1103/physrevb.104.125115	journal	September 2021
Correlated electron–ion dynamics with open boundaries: formalism Bowler, D. R.; Horsfield, Andrew P.; Sánchez, Cristián G. Journal of Physics: Condensed Matter, Vol. 17, Issue 25 https://doi.org/10.1088/0953-8984/17/25/024	journal	June 2005
Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach? Sánchez, Cristián G.; Stamenova, Maria; Sanvito, Stefano The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2202329	journal	June 2006
Driven Liouville von Neumann Equation in Lindblad Form Hod, Oded; Rodríguez-Rosario, César A.; Zelovich, Tamar The Journal of Physical Chemistry A, Vol. 120, Issue 19 https://doi.org/10.1021/acs.jpca.5b12212	journal	February 2016
Dynamical simulation of inelastic quantum transport McEniry, Eunan J.; Bowler, D. R.; Dundas, Daniel Journal of Physics: Condensed Matter, Vol. 19, Issue 19 https://doi.org/10.1088/0953-8984/19/19/196201	journal	April 2007
Non-adiabatic simulations of current-related structural transformations in metallic nanodevices Todorović, M.; Bowler, D. R. Journal of Physics: Condensed Matter, Vol. 23, Issue 34 https://doi.org/10.1088/0953-8984/23/34/345301	journal	August 2011
Mechanically controlled binary conductance switching of a single-molecule junction Quek, Su Ying; Kamenetska, Maria; Steigerwald, Michael L. Nature Nanotechnology, Vol. 4, Issue 4 https://doi.org/10.1038/nnano.2009.10	journal	March 2009
Time-dependent density-functional theory for real-time electronic dynamics on material surfaces Wang, Rulin; Hou, Dong; Zheng, Xiao Physical Review B, Vol. 88, Issue 20 https://doi.org/10.1103/physrevb.88.205126	journal	November 2013
Electron-ion dynamics: A technique for simulating both electronic transitions and ionic motion in molecules and materials Allen, Roland E. Physical Review B, Vol. 50, Issue 24 https://doi.org/10.1103/physrevb.50.18629	journal	December 1994
Electron Energetics at Surfaces and Interfaces: Concepts and Experiments Cahen, D.; Kahn, A. Advanced Materials, Vol. 15, Issue 4 https://doi.org/10.1002/adma.200390065	journal	February 2003
Single-molecule diodes with high rectification ratios through environmental control Capozzi, Brian; Xia, Jianlong; Adak, Olgun Nature Nanotechnology, Vol. 10, Issue 6 https://doi.org/10.1038/nnano.2015.97	journal	May 2015
Single-molecule electronics: from chemical design to functional devices Sun, Lanlan; Diaz-Fernandez, Yuri A.; Gschneidtner, Tina A. Chem. Soc. Rev., Vol. 43, Issue 21 https://doi.org/10.1039/c4cs00143e	journal	January 2014
Analytic expressions for the steady-state current with finite extended reservoirs Zwolak, Michael The Journal of Chemical Physics, Vol. 153, Issue 22 https://doi.org/10.1063/5.0029223	journal	December 2020
Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems Zelovich, Tamar; Hansen, Thorsten; Liu, Zhen-Fei The Journal of Chemical Physics, Vol. 146, Issue 9 https://doi.org/10.1063/1.4976731	journal	March 2017
Classical Nuclear Motion in Quantum Transport Verdozzi, Claudio; Stefanucci, Gianluca; Almbladh, Carl-Olof Physical Review Letters, Vol. 97, Issue 4 https://doi.org/10.1103/physrevlett.97.046603	journal	July 2006
Communication: Gibbs phenomenon and the emergence of the steady-state in quantum transport Zwolak, Michael The Journal of Chemical Physics, Vol. 149, Issue 24 https://doi.org/10.1063/1.5061759	journal	December 2018
Dual current anomalies and quantum transport within extended reservoir simulations Wójtowicz, Gabriela; Elenewski, Justin E.; Rams, Marek M. Physical Review B, Vol. 104, Issue 16 https://doi.org/10.1103/physrevb.104.165131	journal	October 2021
Exploring local currents in molecular junctions Solomon, Gemma C.; Herrmann, Carmen; Hansen, Thorsten Nature Chemistry, Vol. 2, Issue 3 https://doi.org/10.1038/nchem.546	journal	February 2010
Chemical principles of single-molecule electronics Su, Timothy A.; Neupane, Madhav; Steigerwald, Michael L. Nature Reviews Materials, Vol. 1, Issue 3 https://doi.org/10.1038/natrevmats.2016.2	journal	February 2016
Using time-dependent density functional theory in real time for calculating electronic transport Schaffhauser, Philipp; Kümmel, Stephan Physical Review B, Vol. 93, Issue 3 https://doi.org/10.1103/physrevb.93.035115	journal	January 2016
Communication: Finding destructive interference features in molecular transport junctions Reuter, Matthew G.; Hansen, Thorsten The Journal of Chemical Physics, Vol. 141, Issue 18 https://doi.org/10.1063/1.4901722	journal	November 2014
State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions Zelovich, Tamar; Kronik, Leeor; Hod, Oded Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct500135e	journal	June 2014
First-principles electronic transport calculations in finite elongated systems: A divide and conquer approach Hod, Oded; Peralta, Juan E.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 125, Issue 11 https://doi.org/10.1063/1.2349482	journal	September 2006
Transport in nanoscale systems: the microcanonical versus grand-canonical picture Ventra, M. Di; Todorov, T. N. Journal of Physics: Condensed Matter, Vol. 16, Issue 45 https://doi.org/10.1088/0953-8984/16/45/024	journal	October 2004
Multiscale approach to electron transport dynamics Bustamante, Carlos M.; Ramírez, Francisco F.; Sánchez, Cristián G. The Journal of Chemical Physics, Vol. 151, Issue 8 https://doi.org/10.1063/1.5112372	journal	August 2019
Transient Dynamics in Molecular Junctions: Picosecond Resolution from dc Measurements by a Laser Pulse Pair Sequence Excitation Selzer, Yoram; Peskin, Uri The Journal of Physical Chemistry C, Vol. 117, Issue 43 https://doi.org/10.1021/jp403005q	journal	May 2013
Molecule–electrode interfaces in molecular electronic devices Jia, Chuancheng; Guo, Xuefeng Chemical Society Reviews, Vol. 42, Issue 13 https://doi.org/10.1039/c3cs35527f	journal	January 2013
Thermoelectric Effects in Nanoscale Junctions Dubi, Yonatan; Di Ventra, Massimiliano Nano Letters, Vol. 9, Issue 1 https://doi.org/10.1021/nl8025407	journal	January 2009
Heat dissipation in atomic-scale junctions Lee, Woochul; Kim, Kyeongtae; Jeong, Wonho Nature, Vol. 498, Issue 7453 https://doi.org/10.1038/nature12183	journal	June 2013
Tight-binding implementation of the microcanonical approach to transport in nanoscale conductors: Generalization and analysis Ercan, İlke; Anderson, Neal G. Journal of Applied Physics, Vol. 107, Issue 12 https://doi.org/10.1063/1.3388055	journal	June 2010
Ab initio electrical conductance of a molecular wire Baer, Roi; Neuhauser, Daniel International Journal of Quantum Chemistry, Vol. 91, Issue 3 https://doi.org/10.1002/qua.10449	journal	December 2002
Single-molecule junctions beyond electronic transport Aradhya, Sriharsha V.; Venkataraman, Latha Nature Nanotechnology, Vol. 8, Issue 6 https://doi.org/10.1038/nnano.2013.91	journal	June 2013
The Driven Liouville von Neumann Approach to Electron Dynamics in Open Quantum Systems Hod, Oded; Kronik, Leeor Israel Journal of Chemistry, Vol. 63, Issue 7-8 https://doi.org/10.1002/ijch.202300058	journal	May 2023
Communication: Master equations for electron transport: The limits of the Markovian limit Elenewski, Justin E.; Gruss, Daniel; Zwolak, Michael The Journal of Chemical Physics, Vol. 147, Issue 15 https://doi.org/10.1063/1.5000747	journal	October 2017
A Parallel Electromagnetic Molecular Logic Gate Hod, Oded; Baer, Roi; Rabani, Eran Journal of the American Chemical Society, Vol. 127, Issue 6 https://doi.org/10.1021/ja043366a	journal	January 2005
Quantum transport with electronic relaxation in electrodes: Landauer-type formulas derived from the driven Liouville–von Neumann approach Chiang, Tse-Min; Hsu, Liang-Yan The Journal of Chemical Physics, Vol. 153, Issue 4 https://doi.org/10.1063/5.0007750	journal	July 2020
Periodically Driven Quantum Thermal Machines from Warming up to Limit Cycle Liu, Junjie; Jung, Kenneth A.; Segal, Dvira Physical Review Letters, Vol. 127, Issue 20 https://doi.org/10.1103/physrevlett.127.200602	journal	November 2021
Landauer’s formula with finite-time relaxation: Kramers’ crossover in electronic transport Gruss, Daniel; Velizhanin, Kirill A.; Zwolak, Michael Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep24514	journal	April 2016
Transient dynamics in molecular junctions: Coherent bichromophoric molecular electron pumps Volkovich, Roie; Peskin, Uri Physical Review B, Vol. 83, Issue 3 https://doi.org/10.1103/physrevb.83.033403	journal	January 2011
Rectification of laser-induced electronic transport through molecules Lehmann, Jörg; Kohler, Sigmund; Hänggi, Peter The Journal of Chemical Physics, Vol. 118, Issue 7 https://doi.org/10.1063/1.1536639	journal	January 2003
Nonequilibrium, steady-state electron transport with N-representable density matrices from the anti-Hermitian contracted Schrödinger equation Rothman, Adam E.; Mazziotti, David A. The Journal of Chemical Physics, Vol. 132, Issue 10 https://doi.org/10.1063/1.3320817	journal	March 2010
Time-dependent density functional theory quantum transport simulation in non-orthogonal basis Kwok, Yan Ho; Xie, Hang; Yam, Chi Yung The Journal of Chemical Physics, Vol. 139, Issue 22 https://doi.org/10.1063/1.4840655	journal	December 2013
Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions Widawsky, Jonathan R.; Darancet, Pierre; Neaton, Jeffrey B. Nano Letters, Vol. 12, Issue 1 https://doi.org/10.1021/nl203634m	journal	December 2011
Illusory Connection between Cross-Conjugation and Quantum Interference Pedersen, Kim G. L.; Borges, Anders; Hedegård, Per The Journal of Physical Chemistry C, Vol. 119, Issue 48 https://doi.org/10.1021/acs.jpcc.5b10407	journal	November 2015
How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics Nguyen, Triet S.; Nanguneri, Ravindra; Parkhill, John The Journal of Chemical Physics, Vol. 142, Issue 13 https://doi.org/10.1063/1.4916822	journal	April 2015
Molecular Electronics Cuevas, Juan Carlos; Scheer, Elke World Scientific Series in Nanoscience and Nanotechnology, Vol. 1 https://doi.org/10.1142/7434	book	January 2010
Regulating a Benzodifuran Single Molecule Redox Switch via Electrochemical Gating and Optimization of Molecule/Electrode Coupling Li, Zhihai; Li, Hui; Chen, Songjie Journal of the American Chemical Society, Vol. 136, Issue 25 https://doi.org/10.1021/ja5034606	journal	June 2014
Possible origin of thermoelectric response fluctuations in single-molecule junctions Dubi, Yonatan New Journal of Physics, Vol. 15, Issue 10 https://doi.org/10.1088/1367-2630/15/10/105004	journal	October 2013
Controlling the direction of rectification in a molecular diode Yuan, Li; Nerngchamnong, Nisachol; Cao, Liang Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7324	journal	March 2015
Approach to Steady-State Transport in Nanoscale Conductors Bushong, Neil; Sai, Na; Di Ventra, Massimiliano Nano Letters, Vol. 5, Issue 12 https://doi.org/10.1021/nl0520157	journal	December 2005
Performance of reservoir discretizations in quantum transport simulations Elenewski, Justin E.; Wójtowicz, Gabriela; Rams, Marek M. The Journal of Chemical Physics, Vol. 155, Issue 12 https://doi.org/10.1063/5.0065799	journal	September 2021
Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips Galperin, Michael; Ratner, Mark A.; Nitzan, Abraham The Journal of Chemical Physics, Vol. 121, Issue 23 https://doi.org/10.1063/1.1814076	journal	December 2004
Time-Dependent Density Functional Theory Marques, M. A. L.; Gross, E. K. U. Annual Review of Physical Chemistry, Vol. 55, Issue 1 https://doi.org/10.1146/annurev.physchem.55.091602.094449	journal	June 2004
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules Hehre, W. J.; Ditchfield, R.; Pople, J. A. The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261 https://doi.org/10.1063/1.1677527	journal	March 1972
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons Brenner, Donald W.; Shenderova, Olga A.; Harrison, Judith A. Journal of Physics: Condensed Matter, Vol. 14, Issue 4 https://doi.org/10.1088/0953-8984/14/4/312	journal	January 2002
Mechanical tuning of conductance and thermopower in helicene molecular junctions Vacek, Jaroslav; Chocholoušová, Jana Vacek; Stará, Irena G. Nanoscale, Vol. 7, Issue 19 https://doi.org/10.1039/c5nr01297j	journal	January 2015
Simulating Electron Dynamics in Open Quantum Systems under Magnetic Fields Maaravi, Tal; Hod, Oded The Journal of Physical Chemistry C, Vol. 124, Issue 16 https://doi.org/10.1021/acs.jpcc.0c01706	journal	March 2020
Molecular Wires Acting as Coherent Quantum Ratchets Lehmann, Jörg; Kohler, Sigmund; Hänggi, Peter Physical Review Letters, Vol. 88, Issue 22 https://doi.org/10.1103/physrevlett.88.228305	journal	May 2002
Transport and Spectroscopy in Conjugated Molecules: Two Properties and a Single Rationale Ramirez, Francisco F.; Bustamente, Carlos M.; González Lebrero, Mariano C. Journal of Chemical Theory and Computation, Vol. 16, Issue 5 https://doi.org/10.1021/acs.jctc.9b01122	journal	April 2020
Switching the current through model molecular wires with Gaussian laser pulses Kleinekathöfer, U.; Li, GuangQi; Welack, S. Europhysics Letters (EPL), Vol. 75, Issue 1 https://doi.org/10.1209/epl/i2006-10074-0	journal	July 2006
Ab initio study of the alternating current impedance of a molecular junction Baer, Roi; Seideman, Tamar; Ilani, Shahal The Journal of Chemical Physics, Vol. 120, Issue 7 https://doi.org/10.1063/1.1640611	journal	February 2004
Time-dependent density functional theory for quantum transport Zheng, Xiao; Chen, GuanHua; Mo, Yan The Journal of Chemical Physics, Vol. 133, Issue 11 https://doi.org/10.1063/1.3475566	journal	September 2010
Conductance saturation in a series of highly transmitting molecular junctions Yelin, T.; Korytár, R.; Sukenik, N. Nature Materials, Vol. 15, Issue 4 https://doi.org/10.1038/nmat4552	journal	February 2016
Electron transport in real time from first-principles Morzan, Uriel N.; Ramírez, Francisco F.; González Lebrero, Mariano C. The Journal of Chemical Physics, Vol. 146, Issue 4 https://doi.org/10.1063/1.4974095	journal	January 2017
Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Nonorthogonal Basis-Set Representation Zelovich, Tamar; Kronik, Leeor; Hod, Oded The Journal of Physical Chemistry C, Vol. 120, Issue 28 https://doi.org/10.1021/acs.jpcc.6b03838	journal	July 2016
Organic-based molecular switches for molecular electronics Fuentes, Noelia; Martín-Lasanta, Ana; Álvarez de Cienfuegos, Luis Nanoscale, Vol. 3, Issue 10 https://doi.org/10.1039/c1nr10536a	journal	January 2011
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules Ditchfield, R.; Hehre, W. J.; Pople, J. A. The Journal of Chemical Physics, Vol. 54, Issue 2 https://doi.org/10.1063/1.1674902	journal	January 1971
Current-Induced Light Emission and Light-Induced Current in Molecular-Tunneling Junctions Galperin, Michael; Nitzan, Abraham Physical Review Letters, Vol. 95, Issue 20 https://doi.org/10.1103/physrevlett.95.206802	journal	November 2005
Transient photocurrent in molecular junctions: Singlet switching on and triplet blocking Petrov, E. G.; Leonov, V. O.; Snitsarev, V. The Journal of Chemical Physics, Vol. 138, Issue 18 https://doi.org/10.1063/1.4803697	journal	May 2013
Evaluation of dynamical properties of open quantum systems using the driven Liouville-von Neumann approach: methodological considerations Oz, Inbal; Hod, Oded; Nitzan, Abraham Molecular Physics, Vol. 117, Issue 15-16 https://doi.org/10.1080/00268976.2019.1584338	journal	March 2019
Dynamic Current Suppression and Gate Voltage Response in Metal−Molecule−Metal Junctions Evans, Jeremy S.; Voorhis, Troy Van Nano Letters, Vol. 9, Issue 7 https://doi.org/10.1021/nl9011134	journal	July 2009
Transport in a periodically driven tilted lattice via the extended reservoir approach: Stability criterion for recovering the continuum limit De, Bitan; Wójtowicz, Gabriela; Zakrzewski, Jakub Physical Review B, Vol. 107, Issue 23 https://doi.org/10.1103/PhysRevB.107.235148	journal	June 2023
SciPy 1.0: fundamental algorithms for scientific computing in Python Virtanen, Pauli; Gommers, Ralf; Oliphant, Travis E. Nature Methods https://doi.org/10.1038/s41592-019-0686-2	journal	February 2020
A Time-Dependent Approach to Electronic Transmission in Model Molecular Junctions Renaud, N.; Ratner, M. A.; Joachim, C. The Journal of Physical Chemistry B, Vol. 115, Issue 18 https://doi.org/10.1021/jp111384d	journal	February 2011
Steady-State Density Functional Theory for Finite Bias Conductances Stefanucci, G.; Kurth, S. Nano Letters, Vol. 15, Issue 12 https://doi.org/10.1021/acs.nanolett.5b03294	journal	November 2015
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals Hehre, W. J.; Stewart, R. F.; Pople, J. A. The Journal of Chemical Physics, Vol. 51, Issue 6 https://doi.org/10.1063/1.1672392	journal	September 1969
Time-Dependent Density Functional Theory for Open Systems and Its Applications Chen, Shuguang; Kwok, YanHo; Chen, GuanHua Accounts of Chemical Research, Vol. 51, Issue 2 https://doi.org/10.1021/acs.accounts.7b00382	journal	January 2018
Research Update: Molecular electronics: The single-molecule switch and transistor Sotthewes, Kai; Geskin, Victor; Heimbuch, René APL Materials, Vol. 2, Issue 1 https://doi.org/10.1063/1.4855775	journal	January 2014
Light-induced current in molecular tunneling junctions excited with intense shaped pulses Fainberg, B. D.; Jouravlev, M.; Nitzan, A. Physical Review B, Vol. 76, Issue 24 https://doi.org/10.1103/physrevb.76.245329	journal	December 2007
Molecule–Lead Coupling at Molecular Junctions: Relation between the Real- and State-Space Perspectives Zelovich, Tamar; Kronik, Leeor; Hod, Oded Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00612	journal	September 2015
Nonequilibrium steady state transport via the reduced density matrix operator Subotnik, Joseph E.; Hansen, Thorsten; Ratner, Mark A. The Journal of Chemical Physics, Vol. 130, Issue 14 https://doi.org/10.1063/1.3109898	journal	April 2009
Liouville–von Neumann molecular dynamics Jakowski, Jacek; Morokuma, Keiji The Journal of Chemical Physics, Vol. 130, Issue 22 https://doi.org/10.1063/1.3152120	journal	June 2009
Tuning Rectification in Single-Molecular Diodes Batra, Arunabh; Darancet, Pierre; Chen, Qishui Nano Letters, Vol. 13, Issue 12 https://doi.org/10.1021/nl403698m	journal	November 2013
Driven Liouville–von Neumann Equation for Quantum Transport and Multiple-Probe Green’s Functions Ramírez, Francisco; Dundas, Daniel; Sánchez, Cristián G. The Journal of Physical Chemistry C, Vol. 123, Issue 20 https://doi.org/10.1021/acs.jpcc.8b12319	journal	April 2019
A simple approximation to the electron–phonon interaction in population dynamics Bustamante, Carlos M.; Todorov, Tchavdar N.; Sánchez, Cristián G. The Journal of Chemical Physics, Vol. 153, Issue 23 https://doi.org/10.1063/5.0031766	journal	December 2020
Coherently controlled molecular junctions Peskin, Uri; Galperin, Michael The Journal of Chemical Physics, Vol. 136, Issue 4 https://doi.org/10.1063/1.3676047	journal	January 2012
Simple and Accurate Method for Time-Dependent Transport along Nanoscale Junctions Chen, Liping; Hansen, Thorsten; Franco, Ignacio The Journal of Physical Chemistry C, Vol. 118, Issue 34 https://doi.org/10.1021/jp505771f	journal	August 2014
Electric Current Fluctuations Induced by Molecular Vibrations in the Adiabatic Limit: Molecular Dynamics-Driven Liouville von Neumann Approach Chiang, Tse-Min; Huang, Qian-Rui; Hsu, Liang-Yan The Journal of Physical Chemistry C, Vol. 123, Issue 17 https://doi.org/10.1021/acs.jpcc.8b12555	journal	April 2019
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Breakdown of Interference Rules in Azulene, a Nonalternant Hydrocarbon Xia, Jianlong; Capozzi, Brian; Wei, Sujun Nano Letters, Vol. 14, Issue 5 https://doi.org/10.1021/nl5010702	journal	April 2014
Real-Time Detection of Redox Events in Molecular Junctions Arielly, Rani; Vadai, Michal; Kardash, Dina Journal of the American Chemical Society, Vol. 136, Issue 6 https://doi.org/10.1021/ja412668f	journal	February 2014
Time-dependent transport through molecular junctions Ke, San-Huang; Liu, Rui; Yang, Weitao The Journal of Chemical Physics, Vol. 132, Issue 23 https://doi.org/10.1063/1.3435351	journal	June 2010

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Title: Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time-Dependent Density Functional Theory

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