205 citations · 1.3k across the 43 of their papers we have counts for
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Efficient analytic continuation approach to Bethe-Salpeter excitation spectra in selected energy windows
Ivan Duchemin, Xavier Blase
We explore the merits of building the Bethe-Salpeter absorption spectrum in a specific energy range using analytic continuation techniques. Specifically, we calculate iteratively a…
Optical spectra of small silver clusters with the Bethe-Salpeter formalism: a Reassessment
Xavier Blase, Ivan Duchemin
We study the optical absorption spectra of small Ag_n (n=2,4,6,8) clusters using the Bethe-Salpeter equation (BSE) formalism with a Hamiltonian built from GW quasiparticle energies…
Joint Approximate Diagonalization approach to Quasiparticle Self-Consistent calculations
Ivan Duchemin, Xavier Blase
We introduce an alternative route to quasiparticle self-consistent calculations () on the basis of a Joint Approximate Diagonalization of the one-body Gree…
Polarizable Continuum Models and Green's Function Formalism: On the Dynamics of the Solvent Electrons
Ivan Duchemin, David Amblard, Xavier Blase
The many-body formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic…
Static versus dynamically polarizable environments within the many-body formalism
David Amblard, Xavier Blase, Ivan Duchemin
Continuum or discrete polarizable models for the study of optoelectronic processes in embedded subsystems rely mostly on the restriction of the surrounding electronic dielectric re…
On the Role of Charge Transfer Excitations in Non-Fullerene Acceptors for Organic Photovoltaics
Samuele Giannini, Daniel J. C. Sowood, Jesus Cerda +11
Through the development of new non-fullerene electron acceptor (NFA) materials, such as Y6 and its molecular derivatives, the power conversion efficiencies of organic photovoltaics…
Universal polarization energies for defects in monolayer, surface and bulk hexagonal boron nitride : A finite-size fragments GW approach
David Amblard, Gabriele D'Avino, Ivan Duchemin +1
We study defect energy levels in hexagonal boron-nitride with varying number of layers using a fragment many-body formalism, taking as examples the paradigmatic carbon-dimer a…
Robust analytic continuation approach to many-body GW calculations
Ivan Duchemin, Xavier Blase
The analytic continuation of the GW self-energy from the imaginary to the real energy axis is a central difficulty for approaches exploiting the favourable properties of response f…
Correlated electron-hole mechanism for molecular doping in organic semiconductors
Jing Li, Gabriele D'Avino, Anton Pershin +4
The electronic and optical properties of the paradigmatic F4TCNQ-doped pentacene in the low-doping limit are investigated by a combination of state-of-the-art many-body \emph{ab in…
Germanium under high tensile stress: nonlinear dependence of direct band gap vs. strain
K. Guilloy, N. Pauc, A. Gassenq +15
Germanium is a strong candidate as a laser source for silicon photonics. It is widely accepted that the band structure of germanium can be altered by tensile strain so as to reduce…
Uniaxially stressed germanium with fundamental direct band gap
R. Geiger, T. Zabel, E. Marin +17
We demonstrate the crossover from indirect- to direct band gap in tensile-strained germanium by temperature-dependent photoluminescence. The samples are strained microbridges that…
Metallic behaviour in SOI quantum wells with strong intervalley scattering
V. T. Renard, I. Duchemin, Y. Niida +3
The fundamental properties of valleys are recently attracting growing attention due to electrons in new and topical materials possessing this degree-of-freedom and recent proposals…
Remote Surface Roughness Scattering in FDSOI devices with high-/SiO gate stacks
Y. M. Niquet, I. Duchemin, V. -H. Nguyen +2
We investigate remote surface scattering (RSR) by the SiO/HfO interface in Fully-Depleted Silicon-on-Insulator (FDSOI) devices using Non-Equilibrium Green's Functions. We s…
Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide
Carina Faber, Paul Boulanger, Ivan Duchemin +2
We study within the many-body Green's function GW and Bethe-Salpeter formalisms the excitation energies of a paradigmatic model dipeptide, focusing on the four lowest-lying local a…
Accurate Complex Scaling of Three Dimensional Numerical Potentials
Alessandro Cerioni, Luigi Genovese, Ivan Duchemin +1
The complex scaling method, which consists in continuing spatial coordinates into the complex plane, is a well-established method that allows to compute resonant eigenfunctions of…
Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: a many-body Bethe-Salpeter study
Ivan Duchemin, Xavier Blase
We study within the many-body Green's function GW and Bethe-Salpeter approaches the neutral singlet excitations of the zinctetraphenylporphyrin and C70 fullerene donor-acceptor com…
Many-body Green's function study of coumarins for dye-sensitized solar cells
C. Faber, I. Duchemin, T. Deutsch +1
We study within the many-body Green's function and Bethe-Salpeter formalisms the excitation energies of several coumarin dyes proposed as an efficient alternative to ruthenium…
Atomistic simulations of heat transport in real-scale silicon nanowire devices
Ivan Duchemin, Davide Donadio
Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched betw…
Short to long-range charge-transfer excitations in the zincbacteriochlorin-bacteriochlorin complex: a Bethe-Salpeter study
I. Duchemin, T. Deutsch, X. Blase
We study using the Bethe-Salpeter formalism the excitation energies of the zincbacteriochlorinbacteriochlorin dyad, a paradigmatic photosynthetic complex. In great contrast with st…
Ab initio investigation of the melting line of nitrogen at high pressure
Davide Donadio, Leonardo Spanu, Ivan Duchemin +2
Understanding the behavior of molecular systems under pressure is a fundamental problem in condensed matter physics. In the case of nitrogen, the determination of the phase diagram…