Anthony Ferté
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View article: Automated Selection of Nuclear Coordinates for Reduced Dimensionality Nonadiabatic Dynamics
Automated Selection of Nuclear Coordinates for Reduced Dimensionality Nonadiabatic Dynamics Open
Poor scaling of dynamics simulations with number of dimensions is currently a major limiting factor in the simulation of photochemical processes. In this work, we investigate ways to reduce the dimensionality of many-atom systems with a vi…
View article: Signature of Attochemical Quantum Interference upon Ionization and Excitation of an Electronic Wave Packet in Fluorobenzene
Signature of Attochemical Quantum Interference upon Ionization and Excitation of an Electronic Wave Packet in Fluorobenzene Open
Ultrashort pulses can excite or ionize molecules and populate coherent electronic wave packets, inducing complex dynamics. In this Letter, we simulate the coupled electron-nuclear dynamics upon ionization to different electronic wave packe…
View article: Ultrafast nuclear dynamics in double-core-ionized water molecules
Ultrafast nuclear dynamics in double-core-ionized water molecules Open
Double-core-hole (DCH) states in isolated-water and heavy-water molecules, resulting from the sequential absorption of two x-ray photons, have been investigated. Here, a comparison of the subsequent Auger emission spectra from the two isot…
View article: Simulating Attochemistry: Which Dynamics Method to Use?
Simulating Attochemistry: Which Dynamics Method to Use? Open
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses to control the formation of photoproducts. Such molecular processes can, in principle, be simulated with various nonadiabatic dyn…
View article: Ultrafast Nuclear Dynamics in Double-Core Ionized Water Molecules
Ultrafast Nuclear Dynamics in Double-Core Ionized Water Molecules Open
Double-core-hole (DCH) states in isolated water and heavy water molecules, resulting from the sequential absorption of two x-ray photons, have been investigated. A comparison of the subsequent Auger emission spectra from the two isotopes p…
View article: Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states
Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states Open
The core valence separation (CVS) approximation is the most employed strategy to prevent the variational collapse of standard wave function optimization when attempting to compute electronic states bearing one or more electronic vacancies …
View article: Signature of attochemical quantum interference upon ionization and excitation of an electronic wavepacket in fluoro-benzene
Signature of attochemical quantum interference upon ionization and excitation of an electronic wavepacket in fluoro-benzene Open
Ultrashort pulses can excite or ionize molecules and populate coherent electronic wavepackets, inducing complex dynamics. In this work, we simulate the coupled electron-nuclear dynamics upon ionization to different electronic wavepackets o…
View article: ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations
ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations Open
ESIPT rate, yield and mechanism are revealed in pyrrol pyridine using non-adiabatic dynamics simulations.
View article: Specific chemical bond relaxation unraveled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO<sub>2</sub>
Specific chemical bond relaxation unraveled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO<sub>2</sub> Open
Important electronic relaxation and reorganization effects induced by single site double core hole formation and associated shake-up excitation are investigated in CO 2 by means of an highly accurate computation method using non orthogonal…
View article: Specific chemical bond relaxation unravelled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO$_2$
Specific chemical bond relaxation unravelled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO$_2$ Open
We developed recently [A. Ferté, et al., J. Phys. Chem. Lett. 11, 4359 (2020)] a method to compute single site double core hole (ssDCH or K$^{-2}$) spectra. We refer to that method as NOTA+CIPSI. In the present paper this method is applied…
View article: Giant and specific electronic transfer in single site double core hole shake-up states of CO2 unraveled through non-orthogonal basis set method
Giant and specific electronic transfer in single site double core hole shake-up states of CO2 unraveled through non-orthogonal basis set method Open
We recently developed a method dubbed NOTA+CIPSI [A. Ferte, et al., J. Phys. Chem. Lett. 11, 4359 (2020)] to compute single site double core hole (ssDCH or K-2) spectra, that is now applied to the O K-2 spectrum of the CO2 molecule, and fo…
View article: Single photon simultaneous K-shell ionization/excitation in C <sub>6</sub> H <sub>6</sub> : experiment and theory
Single photon simultaneous K-shell ionization/excitation in C <sub>6</sub> H <sub>6</sub> : experiment and theory Open
Single photon simultaneous core ionization/core excitation (K −2 V) of the Benzene molecule has been observed experimentally, using synchrotron radiation, by electron coincidence spectroscopy with a magnetic bottle time-of-flight electron …
View article: Advanced Computation Method for Double Core Hole Spectra: Insight into the Nature of Intense Shake-up Satellites
Advanced Computation Method for Double Core Hole Spectra: Insight into the Nature of Intense Shake-up Satellites Open
Double core hole spectroscopy is an ideal framework for investigating photoionization shake-up satellites. Their important intensity in a single site double core hole (ssDCH) spectrum allows the exploration of the subtle mix of relaxation …
View article: Double-core ionization photoelectron spectroscopy of C6H6: Breakdown of the “intuitive” <i>ortho</i>-<i>meta</i>-<i>para</i> binding energy ordering of K−1K−1 states
Double-core ionization photoelectron spectroscopy of C6H6: Breakdown of the “intuitive” <i>ortho</i>-<i>meta</i>-<i>para</i> binding energy ordering of K−1K−1 states Open
Single-site Double-Core Hole (ss-DCH or K−2) and two-site Double-Core Hole (ts-DCH or K−1K−1) photoelectron spectra including satellite lines were experimentally recorded for the aromatic C6H6 molecule using the synchrotron radiation and m…
View article: Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs Open
Quantum chemistry is a discipline which relies heavily on very expensive numerical computations. The scaling of correlated wave function methods lies, in their standard implementation, between and , where N is proportional to the system …
View article: Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs Open
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi…
View article: Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density
Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density Open
We introduce an approximation to the short-range correlation energy functional with multideterminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density, t…
View article: Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs Open
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi…
View article: Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs Open
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi…
View article: Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs Open
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods an…
View article: Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach
Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach Open
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to …