Extreme-scale Mathematically-based Computational Chemistry

Publikacje

A parareal algorithm for ahighly oscillating Vlasov-Poisson system with reduced models for the coarse solving

Autorzy: Laura Grigori, Sever Hirstoaga, Julien Salomon
Opublikowane w: Computers and Mathematics with Applications, Numer Volume 130, 2023, Strona(/y) Pages 137-148, ISSN 1873-7668
Wydawca: Science Direct
DOI: 10.1016/j.camwa.2022.12.004

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

Autorzy: Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Very, Isabelle Dupays, Zhi Wang, Théo Jaffrelot Inizan, Frédéric Célerse, Pengyu Ren, Jay W. Ponder, Jean-Philip Piquemal
Opublikowane w: Journal of Chemical Theory and Computation, Numer 17/4, 2021, Strona(/y) 2034-2053, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.0c01164

Computing surface reaction rates by Adaptive Multilevel Splitting combined with Machine Learning and Ab Initio Molecular Dynamics

Autorzy: A. Anciaux-Sekadrian, M. Corral-Valero,T. Lelièvre, M. Moreaud, T. Pigeon, P. Raybaud, G. Stoltz
Opublikowane w: Journal of Chemical Theory and Computation, Numer 19(12), 2023, Strona(/y) 3538–3550, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.3c00280

On basis set optimisation in quantum chemistry

Autorzy: E Cancès, G Dusson, G Kemlin, L Vidal
Opublikowane w: ESAIM: Proceedings and Surveys 73, Numer irregular, 2023, Strona(/y) 07-129, ISSN 2267-3059
Wydawca: EDP Sciences
DOI: 10.1051/proc/202373107

Multiple projection MCMC algorithms on submanifolds

Autorzy: Lelièvre, Tony; Stoltz, Gabriel; Zhang, Wei
Opublikowane w: IMA Journal of Numerical Analysis, drac006, 2022
Wydawca: IMA Journal of Numerical Analysis, drac006
DOI: 10.48550/arxiv.2003.09402

A robust and efficient line search for self-consistent field iterations

Autorzy: Michael F. Herbst; Antoine Levitt
Opublikowane w: Journal of Computational Physics, Numer 00219991, 2022, Strona(/y) Volume 459, ISSN 0021-9991
Wydawca: Academic Press
DOI: 10.48550/arxiv.2109.14018

Post-processing of the planewave approximation of Schrödinger equations. Part I: linear operators.

Autorzy: E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík.
Opublikowane w: IMA Journal of Numerical Analysis, 2020, ISSN 0000-0000
Wydawca: IMA Journal of Numerical Analysis
DOI: 10.1093/imanum/draa044

Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath.

Autorzy: Nastasia Mauger; Thomas Plé; Louis Lagardère; Sara Bonella; Etienne Mangaud; Jean-Philip Piquemal; Jean-Philip Piquemal; Jean-Philip Piquemal; Simon Huppert
Opublikowane w: "Journal of Physical Chemistry Letters, American Chemical Society, 2021, ⟨10.1021/acs.jpclett.1c01722⟩", 2021
Wydawca: ACS Publications
DOI: 10.48550/arxiv.2102.00289

Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory

Autorzy: P. P. Poier, L. Lagardère, J.-P. Piquemal
Opublikowane w: Phys. Chem. Lett, Numer 14, 6, 2023, Strona(/y) 1609–1617, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.2c03722

A probabilistic study of the kinetic Fokker–Planck equation in cylindrical domains

Autorzy: Tony Lelièvre; Mouad Ramil; Julien Reygner
Opublikowane w: Journal of Evolution Equations, 2022, Strona(/y) volume 22, Article number: 38
Wydawca: Journal of Evolution Equations
DOI: 10.1007/s00028-022-00796-5

Autoencoders for dimensionality reduction in molecular dynamics: collective variable dimension, biasing and transition states

Autorzy: Z. Belkacemi, M. Bianciotto, P. Gkeka, T. Lelièvre, H. Minoux, G. Stoltz,
Opublikowane w: The Journal of Chemical Physics, Numer 159, 2023, Strona(/y) 024122, ISSN 1089-7690
Wydawca: AIP Publishing
DOI: 10.48550/arxiv.2306.02935

Extending the regime of linear response with synthetic forcings

Autorzy: R. Spacek, G. Stoltz
Opublikowane w: Multiscale Modeling and Simulation 21 (4), 1602-1643 1 2023, Numer Quarterly, 2023, Strona(/y) 602-1643, ISSN 1540-3459
Wydawca: Society for Industrial and Applied Mathematics
DOI: 10.1137/23m1557611

Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation

Autorzy: L. El Khoury, Z. Jing, A. Cuzzolin, A. Deplano, D. Loco, B. Sattarov, F. Hédin, S. Wendeborn, C. Ho, D. El Ahdab, T. Jaffrelot Inizan, M. Sturlese, A. Sosic, M. Volpiana, A. Lugato, M. Barone, B. Gatto, M. Ludovica Macchia, M. Bellanda, R. Battistutta, C. Salata, I. Kondratov, R. Iminov, A. Khairulin, Y. Mykhalonok, A. Pochepko, V. Chashka-Ratushnyi , I. Kos, S. Moro, M. Montes, P. Ren, J. W. Pon
Opublikowane w: Chem. Sc., Numer 13, 2022, Strona(/y) 3674-3687, ISSN 2041-6539
Wydawca: The Royal Society of Chemistry’s
DOI: 10.1039/d1sc05892d

Numerical stability and efficiency of response property calculations in density functional theory

Autorzy: E. Cancès, M. Herbst, G. Kemlin, A. Levitt, B. Stamm
Opublikowane w: Letters in Mathematical Physics, Numer 113, article number 21, 2023, Strona(/y) 1–32., ISSN 1573-0530
Wydawca: Springer
DOI: 10.1007/s11005-023-01645-3

DFTK: A Julian approach for simulating electrons in solids. JuliaCon Proceedings

Autorzy: Michael F. Herbst, Antoine Levitt, Eric Cancès
Opublikowane w: JuliaCon Proceedings, Numer 3, 69, 2021, ISSN 2642-4029
Wydawca: Cambridge MA: JuliaCon
DOI: 10.21105/jcon.00069

The adaptive biasing force algorithm with non-conservative forces and related topics

Autorzy: Tony Lelièvre, Lise Maurin, Pierre Monmarché
Opublikowane w: ESAIM: M2AN 56 (, 2022, Strona(/y) 529–564
Wydawca: ESAIM: M2AN
DOI: 10.48550/arxiv.2102.09957

Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]

Autorzy: L.-H. Jolly, A. Duran, L. Lagardère, J. W. Ponder, P. Ren, J.-P. Piquemal.
Opublikowane w: Living Journal of Computational Molecular Science, University of Colorado Boulder, 2019, ISSN 0000-0000
Wydawca: Living Journal of Computational Molecular Science, University of Colorado Boulder
DOI: 10.33011/livecoms.1.2.10409

Generative methods for sampling transition paths in molecular dynamics

Autorzy: T. Lelièvre, G. Robin, I. Sekkat, G. Stoltz, G. Victorino Cardoso
Opublikowane w: ESAIM: PROCEEDINGS AND SURVEYS, Numer Vol. 73, p. 238-256, 2023, Strona(/y) p. 238-256, ISSN 2267-3059
Wydawca: EDP Sciences
DOI: 10.48550/arxiv.2205.02818

Weighted L2-contractivity of Langevin dynamics with singular potentials

Autorzy: E. Camrud, D. P. Herzog, G. Stoltz, M. Gordina,
Opublikowane w: Nonlinearity, 2022, Strona(/y) 35, 998
Wydawca: IOP Publishing
DOI: 10.48550/arxiv.2104.10574

Convergence analysis of direct minimization and self-consistent iterations

Autorzy: Eric Cancès, Gaspard Kemlin, Antoine Levitt
Opublikowane w: SIAM Journal on Matrix Analysis and Applications, Numer Volume 42, Numer 1, 2020, Strona(/y) 243–274. (32 pages), ISSN 0895-4798
Wydawca: Society for Industrial and Applied Mathematics
DOI: 10.1137/20m1332864

Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm

Autorzy: P. P. Poier, L. Lagardère, J.-P. Piquemal
Opublikowane w: J. Chem. Phys., Numer 159, 154109, 2023, ISSN 1089-7690
Wydawca: AIP Publishing
DOI: 10.1063/5.0166476

Gator: A Python-driven program for spectroscopy simulations using correlated wave functions

Autorzy: Dirk R. Rehn; Zilvinas Rinkevicius; Zilvinas Rinkevicius; Michael F. Herbst; Xin Li; Maximilian Scheurer; Manuel Brand; Adrian L. Dempwolff; Iulia Emilia Brumboiu; Thomas Fransson; Thomas Fransson; Andreas Dreuw; Patrick Norman
Opublikowane w: WIREs Computational Molecular Science, 2021, Strona(/y) Volume11, Numer6
Wydawca: WIREs Computational Molecular Science
DOI: 10.1002/wcms.1528

Overdamped limit at stationarity for non-equilibrium Langevin diffusions

Autorzy: Pierre Monmarché, Mouad Ramil
Opublikowane w: Electron. Commun, 2022
Wydawca: Project Euclid
DOI: 10.1214/22-ecp447

Building Kohn-Sham potentials for ground and excited states

Autorzy: Louis Garrigue
Opublikowane w: Archive for Rational Mechanics and Analysis volume 245, pages949–1003 (2022), 2022, Strona(/y) volume 245, pages949–1003 (2022)
Wydawca: Springer
DOI: 10.48550/arxiv.2101.01127

ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations

Autorzy: I. Chollet, L. Lagardère, J.-P. Piquemal
Opublikowane w: J. Chem. Theory. Comput., Numer 19, 10, 2023, Strona(/y) 2887–2905, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.3c00015

Coherent Electronic Transport in Periodic Crystals

Autorzy: Eric Cancès; Clotilde Fermanian Kammerer; Antoine Levitt; Sami Siraj-Dine
Opublikowane w: Annales Henri Poincaré volume 22, 2021, Strona(/y) pages 2643–2690
Wydawca: Springer
DOI: 10.1007/s00023-021-01026-3

Nonlinear compressive reduced basis approximation for PDE's A

Autorzy: A Cohen, C Farhat, A Somacal, Y Maday
Opublikowane w: Comptes Rendus Mécanique, 2023, Strona(/y) pp. 1-18, ISSN 1873-7234
Wydawca: Académie des sciences_ Institut de France

Molecular Dynamics using Non-variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model.

Autorzy: Poier Pier Paolo, L. Lagardère, J.-P. Piquemal, F. Jensen.
Opublikowane w: Journal of Chemical Theory and Computation, American Chemical Society, 2019, ISSN 0000-0000
Wydawca: Journal of Chemical Theory and Computation, American Chemical Society
DOI: 10.1021/acs.jctc.9b00721

Accurate biomolecular simulations account for electronic polarization.

Autorzy: J. Melcr, J.-P. Piquemal
Opublikowane w: Frontiers in Molecular Biosciences, Frontiers Media, 2019, 6, pp.143., 2019, ISSN 0000-0000
Wydawca: Frontiers in Molecular Biosciences
DOI: 10.3389/fmolb.2019.00143

NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions.

Autorzy: R. Boto, F. Peccati, R. Laplaza, C. Quan, A. Carbone, J.-P. Piquemal, Y. Maday, J. Contreras-Garcia
Opublikowane w: Journal of Chemical Theory and Computation, American Chemical Society, Numer 00000000, 2020, ISSN 0000-0000
Wydawca: Journal of Chemical Theory and Computation, American Chemical Society
DOI: 10.1021/acs.jctc.0c00063

Practical error bounds for properties in plane-wave electronic structure calculations

Autorzy: Eric Cancès, Geneviève Dusson, Gaspard Kemlin , Antoine Levitt
Opublikowane w: SIAM Journal on Scientific Computing, Numer Vol. 44, Iss. 5, 2022, ISSN 1064-8275
Wydawca: Society for Industrial and Applied Mathematics
DOI: 10.1137/21m1456224

Hypocoercivity with Schur complements

Autorzy: Bernard, Etienne; Fathi, Max; Levitt, Antoine; Stoltz, Gabriel
Opublikowane w: Annales Henri Lebesgue, 2022, Strona(/y) Annales Henri Lebesgue, Volume 5 (2022), pp. 523-557
Wydawca: Annales Henri Lebesgue
DOI: 10.48550/arxiv.2003.00726

Numerical algorithms for high-performance computational science

Autorzy: Dongarra, Laura Grigori, Nicholas J. Higham
Opublikowane w: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Numer Volume 378 Numer 2166 pp.20190066. ⟨10.1098/rsta.2019.0), 2020, ISSN 0000-0000
Wydawca: The Royal Society Publishing
DOI: 10.1098/rsta.2019.0066

Guaranteed a posteriori bounds for eigenvalues and eigenvectors: multiplicities and clusters

Autorzy: E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík
Opublikowane w: Mathematics of Computation, 2020, ISSN 0025-5718
Wydawca: American Mathematical Society
DOI: 10.1090/mcom/3549

Analysis of the Single Reference Coupled Cluster Method for Electronic Structure Calculations: The Full Coupled Cluster Equations

Autorzy: M Hassan, Y Maday, Y Wang
Opublikowane w: ESAIM: M2AN, Numer 57, 2023, Strona(/y) 545–583, ISSN 2804-7214
Wydawca: Springer link
DOI: 10.1051/m2an/2022099

Simple derivation of moiré-scale continuous models for twisted bilayer graphene

Autorzy: Éric Cancès; Louis Garrigue; David Gontier
Opublikowane w: PHYSICAL REVIEW B, Numer 11, Phys. Rev. B 107, Numer 15,, 2023, Strona(/y) 155403, ISSN 2469-9969
Wydawca: American Physical Society (APS)
DOI: 10.1103/physrevb.107.155403

CP-TT: using TT-SVD to greedily construct a Canonical Polyadic tensor approximation

Autorzy: Ehrlacher, Virginie; Fuente-Ruiz, Maria; Lombardi, Damiano
Opublikowane w: Molecules, 2022
Wydawca: Molecules
DOI: 10.48550/arxiv.2011.09725

SoTT: greedy approximation of a tensor as a sum of Tensor Trains

Autorzy: Virginie Ehrlacher; Maria Fuente Ruiz; Damiano Lombardi
Opublikowane w: SIAM Journal on Scientific Computing, Society for Industrial and Applied Mathematics, In press, 2021, Strona(/y) Vol. 44, Iss. 210.1137/20M1381472
Wydawca: SIAM
DOI: 10.1137/20m1381472

On basis set optimization in quantum chemistry

Autorzy: E. Cancès, G. Dusson, G. Kemlin, L. Vidal
Opublikowane w: ESAIM: Proceedings and Surveys, Numer Vol. 73, 2023, Strona(/y) 107-129, ISSN 2267-3059
Wydawca: EDP Sciences
DOI: 10.48550/arxiv.2207.12190

Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: I. Enabling Condensed Phase Molecular Dynamics Simulations

Autorzy: S. Naseem Kahn, L. Lagardère, C. Narth, G. A. Cisneros, P. Ren, N. Gresh, J.-P. Piquemal,
Opublikowane w: J. Chem. Theory Comput, Numer 18, 6, 2022, Strona(/y) 3607–3621, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.2c00029

Convergence of the kinetic annealing for general potentials

Autorzy: L. Journel, P. Monmarché
Opublikowane w: Electron. J. Probab, Numer vol. 27article no. 159, 2022, Strona(/y) pp. 1–37, ISSN 1083-6489
Wydawca: Institute of Mathematical Statistics
DOI: 10.1214/22-ejp891

Extension of the trotterized unitary coupled cluster to triple excitations

Autorzy: M Haidar, MJ Rancic, Y Maday, JP Piquemal
Opublikowane w: The Journal of Physical Chemistry, Numer A 127 (15), 2023, Strona(/y) 3543-3550, ISSN 1089-7690
Wydawca: AIP Publishing
DOI: 10.1021/acs.jpca.3c01753

A posteriori error estimation for the non-self consistent Kohn-Sham equations.

Autorzy: M. F. Herbst, A. Levitt, E. Cancès.
Opublikowane w: Faraday Discussions, 2020, ISSN 0000-0000
Wydawca: Faraday Discussions
DOI: 10.1039/d0fd00048e

Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity.

Autorzy: Daniele Loco; Louis Lagardère; Olivier Adjoua; Jean-Philip Piquemal; Jean-Philip Piquemal; Jean-Philip Piquemal
Opublikowane w: "Accounts of Chemical Research, American Chemical Society, 2021, ⟨10.1021/acs.accounts.0c00662⟩", 2021
Wydawca: ACS
DOI: 10.1021/acs.accounts.0c00662

Numerical quadrature in the Brillouin zone for periodic Schrödinger operators

Autorzy: Eric Cancès, Virginie Ehrlacher, David Gontier, Antoine Levitt, Damiano Lombardi
Opublikowane w: Springer Link, Numer Numerische Mathematik volume 144, pages479–526(2020), 2020, ISSN 0000-0000
Wydawca: Springer Link
DOI: 10.1007/s00211-019-01096-w

Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions.

Autorzy: Tony Lelièvre, Gabriel Stoltz, Wei Zhang.
Opublikowane w: Chemical Communications. Numer 49, 2020, ISSN 0000-0000
Wydawca: Chemical Communications
DOI: 10.1039/d0cc01938k

Quantifying the mini-batching error in Bayesian inference for Adaptive Langevin dynamics

Autorzy: Inass Sekkat, Gabriel Stoltz
Opublikowane w: Journal of Machine Learning Research 24, Numer 8 times annually, 2023, Strona(/y) 1-58, ISSN 2642-4029
Wydawca: Microtome Publishing
DOI: 10.48550/arxiv.2105.10347

Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential

Autorzy: C. Liu, J.-P. Piquemal, P. Ren.
Opublikowane w: Journal of Physical Chemistry Letters, American Chemical Society, 2019, ISSN 0000-0000
Wydawca: ACS Publications
DOI: 10.1021/acs.jpclett.9b03489

Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory

Autorzy: Michael F. Herbst; Antoine Levitt
Opublikowane w: Journal of Physics: Condensed Matter, Numer 1361648X, 2020, ISSN 1361-648X
Wydawca: IOP SCIENCE
DOI: 10.1088/1361-648x/abcbdb

Scaling limits for the generalized Langevin equation

Autorzy: G. Pavliotis, G. Stoltz, U. Vaes
Opublikowane w: Springer Link, Numer 00000000, 2020, ISSN 0000-0000
Wydawca: Springer Link
DOI: 10.1007/s00332-020-09671-4

Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory

Autorzy: Pier Paolo Poier; Théo Jaffrelot Inizan; Olivier Adjoua; Louis Lagardère; Jean-Philip Piquemal
Opublikowane w: Journal of Physical Chemistry Letters, American Chemical Society,, 2022, Strona(/y) pp.4381-4388
Wydawca: ACS Publishing
DOI: 10.48550/arxiv.2203.15739

Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term

Autorzy: S. Naseem-Khan,J.-P. Piquemal, G. A. Cisneros
Opublikowane w: J. Chem. Phys., Numer 155, 194103, 2021, ISSN 1089-7690
Wydawca: AIP Publishing
DOI: 10.1063/5.0072380

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Autorzy: Rae A. Corrigan, Guowei Qi, Andrew C. Thiel, Jack R. Lynn, Brandon D. Walker, Thomas L. Casavant, Louis Lagardere, Jean-Philip Piquemal, Jay W. Ponder, Pengyu Ren, Michael J. Schnieders
Opublikowane w: Journal of Chemical Theory and Computation, Numer 17/4, 2021, Strona(/y) 2323-2341, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.0c01286

Adaptive Hierarchical Subtensor Partitioning for Tensor Compression

Autorzy: Virginie Ehrlacher, Laura Grigori, Damiano Lombardi, Hao Song
Opublikowane w: SIAM Journal on Scientific Computing, Numer 43/1, 2021, Strona(/y) A139-A163, ISSN 1064-8275
Wydawca: Society for Industrial and Applied Mathematics
DOI: 10.1137/19m128689x

Ab initio canonical sampling based on variational inference

Autorzy: A. Castellano, F. Bottin, J. Bouchet, A. Levitt, G. Stoltz
Opublikowane w: Physical Review B, Numer 106, 2022, Strona(/y) L161110, ISSN 2469-9969
Wydawca: American Physical Society
DOI: 10.1103/physrevb.106.l161110

Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields

Autorzy: Sehr Naseem-Khan, Nohad Gresh, Alston J. Misquitta, Jean-Philip Piquemal
Opublikowane w: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.0c01337

Mathematical foundations for the Parallel Replica algorithm applied to the underdamped Langevin dynamics

Autorzy: T. Lelièvre, M. Ramil and J. Reygner
Opublikowane w: MRS Communications, 2022, Strona(/y) Vol. 12, pp. 454–459
Wydawca: Springer
DOI: 10.1557/s43579-022-00207-3

Second-Order Homogenization of Periodic Schrödinger Operators with Highly Oscillating Potentials

Autorzy: E. Cancès, L. Garrigue, D. Gontier
Opublikowane w: SIAM Journal on Mathematicla Analysis, Numer Vol. 55, Iss. 3, 2023, ISSN 1095-7154
Wydawca: Society for Industrial and Applied Mathematics Publications
DOI: 10.1137/22m1478446

Tensor approximation of the self-diffusion matrix of tagged particle processes

Autorzy: Jad Dabaghi, Virginie Ehrlacher, Christoph Strössner
Opublikowane w: Journal of Computational Physics, Numer Volume 480, 2023, Strona(/y) 112017, ISSN 0021-9991
Wydawca: Academic Press
DOI: 10.1016/j.jcp.2023.112017

Van der Waals interactions between two hydrogen atoms: The next orders

Autorzy: E. Cancès, R. Coyaud, L.R. Scott
Opublikowane w: Communications Mathematical Sciences, Numer 21, 2023, Strona(/y) 915–948, ISSN 1945-0796
Wydawca: International Press
DOI: 10.48550/arxiv.2007.04227

Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias

Autorzy: Virginie Ehrlacher, Tony Lelièvre, Pierre Monmarché
Opublikowane w: The Annals of Applied Probability, Numer 32(5), 2022, Strona(/y) 3850-3888, ISSN 2168-8737
Wydawca: Institute of Mathematical Statistics
DOI: 10.48550/arxiv.2007.09941

Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom

Autorzy: J. Toulouse, K. Schwinn, F. Zapata, A. Levitt, E. Cancès and E. Luppi
Opublikowane w: J. Chem. Phys., Numer Volume 157, Numer 24 (244104), 2022, ISSN 1089-7690
Wydawca: AIP Publising
DOI: 10.1063/5.0134645

Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics

Autorzy: M. S. Dupuy
Opublikowane w: Journal of Computational Physics, Numer 00000000, 2021, ISSN 0000-0000
Wydawca: ScienceDirect
DOI: 10.1016/j.jcp.2021.110510

A parareal Monte Carlo algorithm for parabolic problems hybrid

Autorzy: J Dabaghi, Y Maday, A Zoia
Opublikowane w: Journal of Computational and Applied Mathematics 420, 114800, Numer 420, 2023, Strona(/y) 114800, ISSN 0377-0427
Wydawca: Elsevier BV
DOI: 10.1016/j.cam.2022.114800

Efficient and Accurate Description of Diels-Alder Reactions using Density Functional Theory

Autorzy: D. Loco, I. Chataignier, J.-P. Piquemal, R. Spezia
Opublikowane w: Chem. Phys. Chem., Numer Volume23, Numer18, e202200349, 2022, ISSN 1439-7641
Wydawca: Chemistry Europe
DOI: 10.1002/cphc.202200349

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

Autorzy: Théo Jaffrelot Inizan; Frédéric Célerse; Olivier Adjoua; Dina El Ahdab; Luc-Henri Jolly; Chengwen Liu; Pengyu Ren; Matthieu Montes; Nathalie Lagarde; Louis Lagardère; Pierre Monmarché; Jean-Philip Piquemal
Opublikowane w: J. Chem. Science Chem. Sci., 2021,12,, Numer 20416539, 2021, Strona(/y) 4889-4907, ISSN 2041-6539
Wydawca: Publishing
DOI: 10.26434/chemrxiv.13003166.v2

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Autorzy: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Ba´lint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cance`s, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagl
Opublikowane w: Physical Chemistry Chemical Physics, Numer Numer 47 Phys. Chem. Chem. Phys., 2022, 24 (47), 2022, Strona(/y) 28700-28781, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2cp02827a

Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations

Autorzy: T. Hoang Ngoc Minh, G. Stoltz, B. Rotenberg
Opublikowane w: The Journal of Chemical Physics, Numer Vol. 158, Numer 10, 2023, Strona(/y) 4103, ISSN 1089-7690
Wydawca: AIP Publishing
DOI: 10.1063/5.0139258

The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems

Autorzy: Trinidad Novoa; Rubén Laplaza; Francesca Peccati; Franck Fuster; Julia Contreras-García
Opublikowane w: Journal of Chemical Information and Modeling, Numer 4, 2023, ISSN 1549-9596
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