From 263070ec1f461803f5bd4eed54712aa34beea69e Mon Sep 17 00:00:00 2001 From: pfloos Date: Wed, 3 Apr 2024 11:36:01 +0200 Subject: [PATCH] update --- Publications/Publications_Loos.tex | 136 +++++++++++++++++++---------- 1 file changed, 92 insertions(+), 44 deletions(-) diff --git a/Publications/Publications_Loos.tex b/Publications/Publications_Loos.tex index 3937fb6..04ec692 100644 --- a/Publications/Publications_Loos.tex +++ b/Publications/Publications_Loos.tex @@ -38,31 +38,79 @@ \begin{etaremune} \item - \href{https://arxiv.org/pdf/2310.19768.pdf}{Heptazine, cyclazine, and related compounds: chemically-accurate estimates of the inverted singlet-triplet gap},\\ - \textbf{P. F. Loos}, F. Lipparini, and D. Jacquemin*,\\ - \textit{J. Phys. Chem. Lett.} (submitted). + \href{https://arxiv.org/pdf/2403.19597.pdf}{Reference energies for double excitations: improvement \& extension},\\ + F. Kossoski*, M. Boggio-Pasqua*, \textbf{P. F. Loos*}, and D. Jacquemin*,\\ + \textit{J. Chem. Theory Comput.} (submitted). - \item - \href{https://arxiv.org/pdf/2309.17311.pdf}{Reference vertical excitation energies for transition metal compounds},\\ - D. Jacquemin*, F. Kossoski, F. Gam, M. Boggio-Pasqua*, and \textbf{P. F. Loos*},\\ + \item + \href{https://arxiv.org/pdf/2402.16414.pdf}{Cumulant Green's function methods for molecules},\\ + \textbf{P. F. Loos*}, A. Marie, and A. Ammar,\\ + \textit{Faraday Discuss.} (submitted). + + \item + \href{https://arxiv.org/pdf/2402.13877.pdf}{Reference energies for valence ionizations and satellite transitions},\\ + A. Marie* and \textbf{P. F. Loos*},\\ \textit{J. Chem. Theory Comput.} (in press). + \item + \href{https://arxiv.org/pdf/2402.13111.pdf}{Go green: selected configuration interaction as a more sustainable alternative for high accuracy},\\ + \textbf{P. F. Loos*}, Y. Damour, A. Ammar, M. Caffarel, F. Kossoski, and A. Scemama,\\ + \textit{J. Phys. Chem. A} (submitted). \item - \href{https://arxiv.org/pdf/2309.04167.pdf}{The three channels of many-body perturbation theory: GW, particle-particle, and electron-hole T-matrix self-energies},\\ + \href{https://arxiv.org/pdf/2401.13809.pdf}{A mountaineering strategy to excited states: accurate vertical transition energies and benchmarks for substituted benzenes},\\ + \textbf{P. F. Loos} and D. Jacquemin*,\\ + \textit{J. Comput. Chem.} (in press). + + \item + \href{https://arxiv.org/pdf/2401.05048.pdf}{State-specific coupled-cluster methods for excited states},\\ + Y. Damour*, A. Scemama, D. Jacquemin, F. Kossoski*, and \textbf{P. F. Loos*},\\ + \textit{J. Chem. Theory Comput.} (in press). + + \item + \href{https://arxiv.org/pdf/2401.04685.pdf}{Neutral electronic excitations and derivative discontinuities: An extended N-centered ensemble density functional theory perspective},\\ + F. Cernatic, \textbf{P. F. Loos}, B. Senjean, and E. Fromager*,\\ + \textit{Phys. Rev. B} (submitted). + + \item + \href{https://pfloos.github.io/WEB_LOOS/pub/135.pdf}{Can $GW$ handle multireference systems?},\\ + A. Ammar, A. Marie, M. Rodríguez-Mayorga, H. G. A. Burton, and \textbf{P. F. Loos*},\\ + \textit{J. Chem. Phys.}, 114101 (2024). + + \item + \href{https://pfloos.github.io/WEB_LOOS/pub/134.pdf}{Rationale for the extrapolation procedure in selected configuration interaction},\\ + H. G. A. Burton* and \textbf{P. F. Loos*},\\ + \textit{J. Chem. Phys.}, \textbf{2024}, \textit{160}, 104102. + + \item + \href{https://arxiv.org/pdf/2311.05351.pdf}{The $GW$ approximation: a quantum chemistry perspective},\\ + A. Marie, A. Ammar, and \textbf{P. F. Loos*},\\ + \textit{Adv. Quantum Chem.} (in press). + + \item + \href{https://pfloos.github.io/WEB_LOOS/pub/132.pdf}{Heptazine, cyclazine, and related compounds: chemically-accurate estimates of the inverted singlet-triplet gap},\\ + \textbf{P. F. Loos}, F. Lipparini, and D. Jacquemin*,\\ + \textit{J. Phys. Chem. Lett.}, \textbf{2023}, \textit{14}, 11069. + + \item + \href{https://pfloos.github.io/WEB_LOOS/pub/131.pdf}{Reference vertical excitation energies for transition metal compounds},\\ + D. Jacquemin*, F. Kossoski, F. Gam, M. Boggio-Pasqua*, and \textbf{P. F. Loos*},\\ + \textit{J. Chem. Theory Comput.}, \textbf{2023}, \textit{19}, 8782. + + \item + \href{https://pfloos.github.io/WEB_LOOS/pub/130.pdf}{The three channels of many-body perturbation theory: GW, particle-particle, and electron-hole T-matrix self-energies},\\ R. Orlando, P. Romaniello*, and \textbf{P. F. Loos*},\\ - \textit{J. Chem. Phys.} (in press). + \textit{J. Chem. Phys.}, \textbf{2023}, \textit{159}, 184113. \item \href{https://arxiv.org/pdf/2308.14890.pdf}{QCMATH: Mathematica modules for electronic structure calculations},\\ E. Monino, A. Marie, and \textbf{P. F. Loos*},\\ \textit{arXiv}, 2308.14890 [physics.chem-p] (2023). - \item - \href{https://arxiv.org/pdf/2308.14618.pdf}{Seniority and hierarchy configuration interaction for radicals and excited states},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/129.pdf}{Seniority and hierarchy configuration interaction for radicals and excited states},\\ F. Kossoski* and \textbf{P. F. Loos*},\\ - \textit{J. Chem. Theory Comput.} (in press). + \textit{J. Chem. Theory Comput.}, \textbf{2023}, \textit{19}, 8654. \item \href{https://pfloos.github.io/WEB_LOOS/pub/128.pdf}{Introduction to the Peter M. W. Gill special issue},\\ @@ -70,71 +118,71 @@ \textit{Mol. Phys.}, \textbf{2023}, \textit{121}, e2219934. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/127.pdf}{Equation generator for equation-of-motion coupled cluster assisted by computer algebra system},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/127.pdf}{Equation generator for equation-of-motion coupled cluster assisted by computer algebra system},\\ R. Quintero-Monsebaiz and \textbf{P. F. Loos*},\\ \textit{AIP Adv.}, \textbf{2023}, \textit{13}, 085035. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/126.pdf}{Connections and performances of Green’s function methods for charged and neutral excitations},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/126.pdf}{Connections and performances of Green’s function methods for charged and neutral excitations},\\ E. Monino and \textbf{P. F. Loos*},\\ \textit{J. Chem. Phys.}, \textbf{2023}, \textit{159}, 034105. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/125.pdf}{Exact excited-state functionals of the asymmetric Hubbard dimer},\\ - S. Giarrusso and \textbf{P. F. Loos*},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/125.pdf}{Exact excited-state functionals of the asymmetric Hubbard dimer},\\ + S. Giarrusso* and \textbf{P. F. Loos*},\\ \textit{J. Phys. Chem. Lett.}, \textbf{2023}, \textit{14}, 8780. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/124.pdf}{A similarity renormalization group approach to Green’s function methods},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/124.pdf}{A similarity renormalization group approach to Green’s function methods},\\ A. Marie* and \textbf{P. F. Loos*},\\ \textit{J. Chem. Theory Comput.}, \textbf{2023}, \textit{19}, 3943. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/123.pdf}{Exploring new exchange-correlation kernels in the Bethe-Salpeter equation: a study of the asymmetric Hubbard dimer},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/123.pdf}{Exploring new exchange-correlation kernels in the Bethe-Salpeter equation: a study of the asymmetric Hubbard dimer},\\ R. Orlando, P. Romaniello, and \textbf{P. F. Loos*},\\ \textit{Adv. Quantum Chem.}, \textbf{2023}, \textit{88}, 183. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/122.pdf}{Ground- and excited-state dipole moments and oscillator strengths of full configuration interaction quality},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/122.pdf}{Ground- and excited-state dipole moments and oscillator strengths of full configuration interaction quality},\\ Y. Damour*, R. Quintero-Monsebaiz, M. Caffarel, D. Jacquemin, F. Kossoski, A. Scemama, and \textbf{P. F. Loos*},\\ \textit{J. Chem. Theory Comput.}, \textbf{2023}, \textit{19}, 221. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/121.pdf}{State-specific configuration interaction for excited states},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/121.pdf}{State-specific configuration interaction for excited states},\\ F. Kossoski* and \textbf{P. F. Loos*},\\ \textit{J. Chem. Theory Comput.}, \textbf{2022}, \textit{19} 2258. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/120.pdf}{Diffusion Monte Carlo using domains in configuration space},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/120.pdf}{Diffusion Monte Carlo using domains in configuration space},\\ R. Assaraf, E. Giner, V. G. Chilkuri, \textbf{P. F. Loos}, A. Scemama, and M. Caffarel*,\\ \textit{Phys. Rev. B}, \textbf{2023}, \textit{107}, 035130. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/119.pdf}{Connections between many-body perturbation and coupled-cluster theories},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/119.pdf}{Connections between many-body perturbation and coupled-cluster theories},\\ R. Quintero-Monsebaiz, E. Monino, A. Marie, and \textbf{P. F. Loos*},\\ \textit{J. Chem. Phys.}, \textbf{2022}, \textit{157}, 231102. - \item \href{https://www.irsamc.ups-tlse.fr/loos/pub/118.pdf}{DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science},\\ + \item \href{https://pfloos.github.io/WEB_LOOS/pub/118.pdf}{DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science},\\ A. M. Teale,* T. Helgaker,* A. Savin,* C. Adamo, B. Aradi, A. V. Arbuznikov, P. W. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cancès, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. De Proft, J. F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A. Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. M. Köster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, \textbf{P. F. Loos}, N. T. Maitra, F. Neese, J. P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. R. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. B. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, W. Yang, and X. Xu.\\ \textit{Phys. Chem. Chem. Phys.}, \textbf{2022}, \textit{24}, 28700. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/117.pdf}{A mountaineering strategy to excited states: revising reference values with EOM-CC4},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/117.pdf}{A mountaineering strategy to excited states: revising reference values with EOM-CC4},\\ \textbf{P. F. Loos*}, F. Lipparini, D. A. Matthews, A. Blondel, and D. Jacquemin*,\\ \textit{J. Chem. Theory Comput.}, \textbf{2022}, \textit{18}, 4418. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/116.pdf}{Benchmarking CASPT3 vertical excitation energies},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/116.pdf}{Benchmarking CASPT3 vertical excitation energies},\\ M. Boggio-Pasqua*, D. Jacquemin*, and \textbf{P. F. Loos*},\\ \textit{J. Chem. Phys.}, \textbf{2022}, \textit{157}, 014103. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/115.pdf}{Reference energies for cyclobutadiene: automerization and excited states},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/115.pdf}{Reference energies for cyclobutadiene: automerization and excited states},\\ E. Monino*, M. Boggio-Pasqua, A. Scemama, D. Jacquemin, and \textbf{P. F. Loos*},\\ \textit{J. Phys. Chem. A}, \textbf{2022}, \textit{126}, 4664. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/114.pdf}{Hierarchy configuration interaction: combining seniority number and excitation degree},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/114.pdf}{Hierarchy configuration interaction: combining seniority number and excitation degree},\\ F. Kossoski*, Y. Damour, and \textbf{P. F. Loos*},\\ \textit{J. Phys. Chem. Lett.}, \textbf{2022}, \textit{13}, 4342. @@ -144,92 +192,92 @@ \textit{Mol. Phys.}, \textbf{2022}, \textit{} (in press). \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/112.pdf}{Unphysical discontinuities, intruder states and regularization in $GW$ methods},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/112.pdf}{Unphysical discontinuities, intruder states and regularization in $GW$ methods},\\ E. Monino and \textbf{P. F. Loos*},\\ \textit{J. Chem. Phys.}, \textbf{2022}, \textit{156}, 231101. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/111.pdf}{Static and dynamic Bethe-Salpeter equations in the $T$-matrix approximation},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/111.pdf}{Static and dynamic Bethe-Salpeter equations in the $T$-matrix approximation},\\ \textbf{P. F. Loos*} and P. Romaniello*,\\ \textit{J. Chem. Phys.}, \textbf{2022}, \textit{156}, 164101. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/110.pdf}{Assessing the performances of CASPT2 and NEVPT2 for vertical excitation energies},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/110.pdf}{Assessing the performances of CASPT2 and NEVPT2 for vertical excitation energies},\\ R. Sarka, \textbf{P. F. Loos} , M. Boggio-Pasqua*, and D. Jacquemin*,\\ \textit{J. Chem. Theory Comput.}, \textbf{2022}, \textit{18}, 2418. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/109.pdf}{A mountaineering strategy to excited states: highly-accurate energies and benchmarks for bicyclic systems},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/109.pdf}{A mountaineering strategy to excited states: highly-accurate energies and benchmarks for bicyclic systems},\\ \textbf{P. F. Loos*} and D. Jacquemin*,\\ \textit{J. Phys. Chem. A}, \textbf{2021}, \textit{125}, 10174. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/108.pdf}{Accurate full configuration interaction correlation energy estimates for five- and six-membered rings},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/108.pdf}{Accurate full configuration interaction correlation energy estimates for five- and six-membered rings},\\ Y. Damour, M. V\'eril, F. Kossoski, M. Caffarel, D. Jacquemin*, A. Scemama*, and \textbf{P. F. Loos*},\\ \textit{J. Chem. Phys.}, \textbf{2021}, \textit{155}, 134104. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/107.pdf}{Scrutinizing GW-based methods using the Hubbard dimer},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/107.pdf}{Scrutinizing GW-based methods using the Hubbard dimer},\\ S. Di Sabatino*, \textbf{P. F. Loos}, and P. Romaniello,\\ \textit{Front. Chem.}, \textbf{2021}, \textit{9}, 751054. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/106.pdf}{Variational coupled cluster for ground and excited states},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/106.pdf}{Variational coupled cluster for ground and excited states},\\ A. Marie, F. Kossoski, and \textbf{P. F. Loos*},\\ \textit{J. Chem. Phys.}, \textbf{2021}, \textit{155}, 104105. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/105.pdf}{Variations of the Hartree-Fock fractional-spin error for one electron},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/105.pdf}{Variations of the Hartree-Fock fractional-spin error for one electron},\\ H. G. A. Burton*, C. Marut, T. J. Daas, P. Gori-Giorgi, and \textbf{P. F. Loos*},\\ \textit{J. Chem. Phys.}, \textbf{2021}, \textit{155}, 054107. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/104.pdf}{How accurate are EOM-CC4 vertical excitation energies?},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/104.pdf}{How accurate are EOM-CC4 vertical excitation energies?},\\ \textbf{P. F. Loos*}, D. A. Matthews, F. Lipparini, and D. Jacquemin*,\\ \textit{J. Chem. Phys.}, \textbf{2021}, \textit{154}, 221103. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/103.pdf}{Excited states from state-specific orbital-optimized pair coupled-cluster},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/103.pdf}{Excited states from state-specific orbital-optimized pair coupled-cluster},\\ F. Kossoski*, A. Marie, A. Scemama, M. Caffarel, and \textbf{P. F. Loos*},\\ \textit{J. Chem. Theory Comput.}, \textbf{2021}, \textit{17}, 4756. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/102.pdf}{Reference energies for intramolecular charge-transfer excitations},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/102.pdf}{Reference energies for intramolecular charge-transfer excitations},\\ \textbf{P. F. Loos*}, M. Comin, X. Blase*, and D. Jacquemin*,\\ \textit{J. Chem. Theory Comput.}, \textbf{2021}, \textit{17}, 3666. \item - (Book chapter) \href{https://www.irsamc.ups-tlse.fr/loos/pub/101.pdf}{Spin-adapted selected configuration interaction in a determinant basis},\\ + (Book chapter) \href{https://pfloos.github.io/WEB_LOOS/pub/101.pdf}{Spin-adapted selected configuration interaction in a determinant basis},\\ V. G. Chilkuri, T. Applencourt, K. Gasperich, \textbf{P. F. Loos}, and A. Scemama*,\\ \textit{Adv. Quantum Chem.}, \textbf{2021}, \textit{83}, 65. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/100.pdf}{Spin-conserved and spin-flip optical excitations from the Bethe-Salpeter equation formalism},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/100.pdf}{Spin-conserved and spin-flip optical excitations from the Bethe-Salpeter equation formalism},\\ E. Monino and \textbf{P. F. Loos*},\\ \textit{J. Chem. Theory Comput.}, \textbf{2021}, \textit{17}, 2852. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/99.pdf}{Perturbation theory in the complex plane: exceptional points and where to find them},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/99.pdf}{Perturbation theory in the complex plane: exceptional points and where to find them},\\ A. Marie, H. G. A. Burton*, and \textbf{P. F. Loos*},\\ \textit{J. Phys. Cond. Mat.}, \textbf{2021}, \textit{33}, 283001. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/98.pdf}{QUESTDB: a database of highly-accurate excitation energies for the electronic structure community},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/98.pdf}{QUESTDB: a database of highly-accurate excitation energies for the electronic structure community},\\ M. V\'eril, A. Scemama, M. Caffarel, F. Lipparini, M. Boggio-Pasqua, D. Jacquemin*, and \textbf{P. F. Loos*},\\ \textit{WIREs Comput. Mol. Sci.}, \textbf{2021}, \textit{11} e1517. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/97.pdf}{Benchmarking TD-DFT and wave function methods for oscillator strengths and excited-state dipole moments},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/97.pdf}{Benchmarking TD-DFT and wave function methods for oscillator strengths and excited-state dipole moments},\\ R. Sarkar, M. Boggio-Pasqua, \textbf{P. F. Loos*}, and D. Jacquemin*,\\ \textit{J. Chem. Theory Comput.}, \textbf{2021}, \textit{17}, 1106. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/96.pdf}{Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/96.pdf}{Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach},\\ J. A. Berger*, \textbf{P. F. Loos}, and P. Romaniello,\\ \textit{J. Chem. Theory Comput.}, \textbf{2021}, \textit{17}, 191. \item - \href{https://www.irsamc.ups-tlse.fr/loos/pub/95.pdf}{A mountaineering strategy to excited states: highly-accurate oscillator strengths and dipole moments of small molecules},\\ + \href{https://pfloos.github.io/WEB_LOOS/pub/95.pdf}{A mountaineering strategy to excited states: highly-accurate oscillator strengths and dipole moments of small molecules},\\ A. Chrayteh, A. Blondel, \textbf{P. F. Loos}, and D. Jacquemin*,\\ \textit{J. Chem. Theory Comput.}, \textbf{2021}, \textit{17}, 416.