New determination of structure parameters in strong field tunneling ionization theory of molecules [PDF]
, 2010 In the strong field molecular tunneling ionization theory of Tong et al. [Phys. Rev. A 66, 033402 (2002)], the ionization rate depends on the asymptotic wavefunction of the molecular orbital from which the electron is removed.
A. Lofthus +11 more
core +3 more sources
Graph-based Quantum Response Theory and Shadow Born-Oppenheimer Molecular Dynamics [PDF]
, 2022 Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian Born-Oppenheimer molecular dynamics, including fractional molecular-orbital occupation numbers, which enables stable simulations of sensitive complex chemical ...
arxiv +1 more source
First-Principles Based Matrix-Green's Function Approach to Molecular Electronic Devices: General Formalism [PDF]
Chem. Phys. 281, 151 (2002), 2001 Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A rigorous treatment of molecular electronic devices will require the inclusion of these effects in the context of an open ...
arxiv +1 more source
Understanding molecular representations in machine learning: The role of uniqueness and target similarity [PDF]
, 2016 The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet uniqueness and ...
Bing Huang +4 more
core +2 more sources
Electronic and Transport Properties of Molecular Junctions under a Finite Bias: A Dual Mean Field Approach [PDF]
The Journal of Chemical Physics 139, 191103 (2013), 2013 We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In order to correctly incorporate bias-induced nonequilibrium effects, we present a dual mean field (DMF) approach.
arxiv +1 more source
Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study [PDF]
, 2017 Indexación: Scopus.Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density
Aicha, Y.A. +7 more
core +1 more source
Auxiliary many-body wavefunctions for TDDFRT electronic excited states: Consequences for the representation of molecular electronic transitions [PDF]
arXiv, 2021 This contribution reports the study of a set of molecular electronic-structure reorganization representations related to light-induced electronic transitions, modeled in the framework of time-dependent density-functional response theory. More precisely, the work related in this paper deals with the consequences, for the electronic transitions natural ...
arxiv
Influence of vibrations on electron transport through nanoscale contacts
, 2013 In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory.
Agraït +78 more
core +1 more source
Making tau amyloid models in vitro: a crucial and underestimated challenge
FEBS Letters, EarlyView.This review highlights the challenges of producing in vitro amyloid assemblies of the tau protein. We review how accurately the existing protocols mimic tau deposits found in the brain of patients affected with tauopathies. We discuss the important properties that should be considered when forming amyloids and the benchmarks that should be used to ...
Julien Broc, Clara Piersson, Yann Fichou
wiley +1 more source
Time-dependent density-functional theory for open systems [PDF]
, 2007 By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the Kohn-Sham reduced ...
Chi Yung Yam +14 more
core +2 more sources