| Publication | Date of Publication | Type |
|---|
Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals
SIAM Journal on Scientific Computing | 2025-10-15 | Paper |
Analysis of density matrix embedding theory around the non-interacting limit
Communications on Pure and Applied Mathematics | 2025-07-08 | Paper |
On basis set optimisation in quantum chemistry
ESAIM: Proceedings and Surveys | 2024-04-10 | Paper |
A priori error analysis of linear and nonlinear periodic Schrödinger equations with analytic potentials
Journal of Scientific Computing | 2024-01-16 | Paper |
| Semiclassical analysis of two-scale electronic Hamiltonians for twisted bilayer graphene | 2023-11-23 | Paper |
Van der Waals interactions between two hydrogen atoms: the next orders
Communications in Mathematical Sciences | 2023-07-17 | Paper |
Second-Order Homogenization of Periodic Schrödinger Operators with Highly Oscillating Potentials
SIAM Journal on Mathematical Analysis | 2023-06-27 | Paper |
| Some mathematical insights on Density Matrix Embedding Theory | 2023-05-25 | Paper |
Numerical stability and efficiency of response property calculations in density functional theory
Letters in Mathematical Physics | 2023-03-09 | Paper |
Compression of Wannier functions into Gaussian-type orbitals
Computer Physics Communications | 2022-11-28 | Paper |
Practical error bounds for properties in plane-wave electronic structure calculations
SIAM Journal on Scientific Computing | 2022-10-21 | Paper |
Numerical stability and efficiency of response property calculations in density functional theory
(available as arXiv preprint) | 2022-10-10 | Paper |
| A simple derivation of moir\'e-scale continuous models for twisted bilayer graphene | 2022-06-12 | Paper |
Post-processing of the planewave approximation of Schrödinger equations. Part I: linear operators
IMA Journal of Numerical Analysis | 2022-05-17 | Paper |
An embedded corrector problem for homogenization. II: Algorithms and discretization
Journal of Computational Physics | 2022-04-07 | Paper |
| Multi-center decomposition of molecular densities: a mathematical perspective | 2021-09-07 | Paper |
Coherent electronic transport in periodic crystals
Annales Henri Poincaré | 2021-07-29 | Paper |
Convergence analysis of direct minimization and self-consistent iterations
SIAM Journal on Matrix Analysis and Applications | 2021-04-08 | Paper |
Guaranteed a posteriori bounds for eigenvalues and eigenvectors: multiplicities and clusters
Mathematics of Computation | 2020-08-27 | Paper |
An Embedded Corrector Problem for Homogenization. Part I: Theory
Multiscale Modeling & Simulation | 2020-08-20 | Paper |
Numerical quadrature in the Brillouin zone for periodic Schrödinger operators
Numerische Mathematik | 2020-03-10 | Paper |
Variational projector augmented-wave method: theoretical analysis and preliminary numerical results
Numerische Mathematik | 2020-01-31 | Paper |
A reduced Hartree-Fock model of slice-like defects in the Fermi sea
Nonlinearity | 2019-11-25 | Paper |
Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure
Computer Methods in Applied Mechanics and Engineering | 2019-06-12 | Paper |
Two-grid methods for a class of nonlinear elliptic eigenvalue problems
IMA Journal of Numerical Analysis | 2018-11-23 | Paper |
Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors: a unified framework
Numerische Mathematik | 2018-10-31 | Paper |
An embedded corrector problem for homogenization. Part II: Algorithms and discretization
(available as arXiv preprint) | 2018-10-23 | Paper |
A numerical study of the extended Kohn-Sham ground states of atoms
Communications in Applied Mathematics and Computational Science | 2018-10-10 | Paper |
Numerical quadrature in the Brillouin zone for periodic Schrodinger operators
(available as arXiv preprint) | 2018-05-18 | Paper |
Introduction to first-principle simulation of molecular systems
Computational Mathematics, Numerical Analysis and Applications | 2018-04-18 | Paper |
Van der Waals interactions between two hydrogen atoms: the Slater-Kirkwood method revisited
SIAM Journal on Mathematical Analysis | 2018-02-02 | Paper |
Discretization error cancellation in electronic structure calculation: toward a quantitative study
ESAIM: Mathematical Modelling and Numerical Analysis | 2018-01-10 | Paper |
Discretization error cancellation in electronic structure calculation: toward a quantitative study
ESAIM: Mathematical Modelling and Numerical Analysis | 2018-01-10 | Paper |
Compression of Wannier functions into Gaussian-type orbitals
(available as arXiv preprint) | 2017-12-08 | Paper |
| scientific article; zbMATH DE number 6803234 (Why is no real title available?) | 2017-11-06 | Paper |
Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors: conforming approximations
SIAM Journal on Numerical Analysis | 2017-09-25 | Paper |
Variational projector augmented-wave method
Comptes Rendus. Mathématique. Académie des Sciences, Paris | 2017-07-19 | Paper |
Generalized Kubo formulas for the transport properties of incommensurate 2D atomic heterostructures
Journal of Mathematical Physics | 2017-07-17 | Paper |
A perturbation-method-based post-processing for the planewave discretization of Kohn-Sham models
Journal of Computational Physics | 2016-12-20 | Paper |
Existence of a type of optimal norm-conserving pseudopotentials for Kohn-Sham models
Communications in Mathematical Sciences | 2016-09-28 | Paper |
A mathematical analysis of the GW\(^0\) method for computing electronic excited energies of molecules
Reviews in Mathematical Physics | 2016-07-15 | Paper |
| Robust determination of maximally-localized Wannier functions | 2016-05-23 | Paper |
Greedy algorithms for high-dimensional non-symmetric linear problems
ESAIM: Proceedings | 2015-11-17 | Paper |
An embedded corrector problem to approximate the homogenized coefficients of an elliptic equation
Comptes Rendus. Mathématique. Académie des Sciences, Paris | 2015-09-16 | Paper |
Greedy algorithms for high-dimensional eigenvalue problems
Constructive Approximation | 2015-01-09 | Paper |
Non-consistent approximations of self-adjoint eigenproblems: application to the supercell method
Numerische Mathematik | 2014-12-03 | Paper |
A perturbation-method-based a posteriori estimator for the planewave discretization of nonlinear Schrödinger equations
Comptes Rendus. Mathématique. Académie des Sciences, Paris | 2014-11-11 | Paper |
Mean-field electronic structure models for disordered materials
XVIIth International Congress on Mathematical Physics | 2014-11-11 | Paper |
A mathematical perspective on density functional perturbation theory
Nonlinearity | 2014-10-17 | Paper |
Mean-field models for disordered crystals
Journal de Mathématiques Pures et Appliquées. Neuvième Série | 2013-12-19 | Paper |
Mathematical modeling of point defects in materials science
M\(^3\)AS. Mathematical Models & Methods in Applied Sciences | 2013-12-17 | Paper |
Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
European Series in Applied and Industrial Mathematics (ESAIM): Mathematical Modelling and Numerical Analysis | 2013-09-05 | Paper |
A mathematical formulation of the random phase approximation for crystals
Annales de l'Institut Henri Poincaré. Analyse Non Linéaire | 2013-04-22 | Paper |
Periodic Schrödinger operators with local defects and spectral pollution
SIAM Journal on Numerical Analysis | 2013-03-04 | Paper |
Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals
Archive for Rational Mechanics and Analysis | 2012-11-05 | Paper |
The microscopic origin of the macroscopic dielectric permittivity of crystals: A mathematical viewpoint
Numerical Analysis of Multiscale Computations | 2012-07-10 | Paper |
Convergence of a greedy algorithm for high-dimensional convex nonlinear problems
M\(^3\)AS. Mathematical Models & Methods in Applied Sciences | 2012-06-18 | Paper |
Analysis of a quadratic programming decomposition algorithm
SIAM Journal on Numerical Analysis | 2011-01-24 | Paper |
Numerical analysis of nonlinear eigenvalue problems
Journal of Scientific Computing | 2011-01-16 | Paper |
Ground state of the time-independent Gross-Pitaevskii equation
Computer Physics Communications | 2010-10-18 | Paper |
The dielectric permittivity of crystals in the reduced Hartree-Fock approximation
Archive for Rational Mechanics and Analysis | 2010-09-10 | Paper |
Existence of minimizers for Kohn-Sham models in quantum chemistry
Annales de l'Institut Henri Poincaré. Analyse Non Linéaire | 2009-12-18 | Paper |
| Numerical analysis of the planewave discretization of orbital-free and Kohn-Sham models Part I: The Thomas-Fermi-von Weizacker model | 2009-09-08 | Paper |
Local exchange potentials for electronic structure calculations
MathematicS In Action | 2009-05-29 | Paper |
Local exchange potentials for electronic structure calculations
MathematicS In Action | 2009-05-29 | Paper |
Local exchange potentials for electronic structure calculations
MathematicS In Action | 2009-05-29 | Paper |
A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case
Communications in Mathematical Physics | 2009-03-26 | Paper |
| Domain decomposition for electronic structure computations | 2009-02-09 | Paper |
| On Kohn-Sham models with LDA and GGA exchange-correlation functionals | 2008-09-30 | Paper |
| Domain decomposition and electronic structure computations: a promising approach | 2008-09-25 | Paper |
Molecular simulation and related topics: some open mathematical problems
Nonlinearity | 2008-09-11 | Paper |
Theoretical and numerical comparison of some sampling methods for molecular dynamics
ESAIM: Mathematical Modelling and Numerical Analysis | 2008-03-20 | Paper |
Theoretical and numerical comparison of some sampling methods for molecular dynamics
ESAIM: Mathematical Modelling and Numerical Analysis | 2008-03-20 | Paper |
Homogenization approach to filtration through a fibrous medium
Networks and Heterogeneous Media | 2008-02-05 | Paper |
| scientific article; zbMATH DE number 5208477 (Why is no real title available?) | 2007-11-05 | Paper |
| Non-perturbative embedding of local defects in crystalline materials | 2007-06-06 | Paper |
Mathematical remarks on the optimized effective potential problem.
Differential and Integral Equations | 2007-03-29 | Paper |
Multilevel domain decomposition for electronic structure calculations
Journal of Computational Physics | 2007-03-13 | Paper |
QUANTUM MONTE CARLO SIMULATIONS OF FERMIONS: A MATHEMATICAL ANALYSIS OF THE FIXED-NODE APPROXIMATION
M\(^3\)AS. Mathematical Models & Methods in Applied Sciences | 2006-09-12 | Paper |
Convergence to equilibrium of a multiscale model for suspensions
Discrete and Continuous Dynamical Systems. Series B | 2006-07-11 | Paper |
Well-Posedness of a Multiscale Model for Concentrated Suspensions
Multiscale Modeling & Simulation | 2006-06-30 | Paper |
Mathematical methods in quantum chemistry. An introduction
Mathématiques & Applications (Berlin) | 2006-05-31 | Paper |
Mathematical Analysis of a Nonlinear Parabolic Equation Arising in the Modelling of Non-Newtonian Flows
SIAM Journal on Mathematical Analysis | 2006-05-31 | Paper |
Computing electronic structures: a new multiconfiguration approach for excited states
Journal of Computational Physics | 2005-12-27 | Paper |
Long-time averaging for integrable Hamiltonian dynamics
Numerische Mathematik | 2005-12-08 | Paper |
Adaptive simulation of hybrid stochastic and deterministic models for biochemical systems
ESAIM: Proceedings | 2005-10-12 | Paper |
| scientific article; zbMATH DE number 2152892 (Why is no real title available?) | 2005-04-05 | Paper |
ON THE TIME-DEPENDENT HARTREE–FOCK EQUATIONS COUPLED WITH A CLASSICAL NUCLEAR DYNAMICS
M\(^3\)AS. Mathematical Models & Methods in Applied Sciences | 2003-03-16 | Paper |
Towards reduced basis approaches in ab initio electronic structure computations
Journal of Scientific Computing | 2002-08-20 | Paper |
| scientific article; zbMATH DE number 1735946 (Why is no real title available?) | 2002-04-29 | Paper |
On the convergence of SCF algorithms for the Hartree-Fock equations
ESAIM: Mathematical Modelling and Numerical Analysis | 2001-03-06 | Paper |
Contrôle optimal bilinéaire d'une équation de Schrödinger
Comptes Rendus de l'Académie des Sciences - Series I - Mathematics | 2001-01-29 | Paper |
INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE
M\(^3\)AS. Mathematical Models & Methods in Applied Sciences | 1999-11-22 | Paper |
ON THE PERTURBATION METHODS FOR SOME NONLINEAR QUANTUM CHEMISTRY MODELS
M\(^3\)AS. Mathematical Models & Methods in Applied Sciences | 1999-11-22 | Paper |
New applications of integral equations methods for solvation continuum models: Ionic solutions and liquid crystals
Journal of Mathematical Chemistry | 1999-02-02 | Paper |
The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach
(available as arXiv preprint) | N/A | Paper |
