| Publication | Date of Publication | Type |
|---|
| On basis set optimisation in quantum chemistry | 2024-04-10 | Paper |
| A priori error analysis of linear and nonlinear periodic Schrödinger equations with analytic potentials | 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 | 2023-07-17 | Paper |
| Second-Order Homogenization of Periodic Schrödinger Operators with Highly Oscillating Potentials | 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 | 2023-03-09 | Paper |
| Compression of Wannier functions into Gaussian-type orbitals | 2022-11-28 | Paper |
| Practical Error Bounds for Properties in Plane-Wave Electronic Structure Calculations | 2022-10-21 | Paper |
| Numerical stability and efficiency of response property calculations in density functional theory | 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 | 2022-05-17 | Paper |
| An embedded corrector problem for homogenization. II: Algorithms and discretization | 2022-04-07 | Paper |
| Multi-center decomposition of molecular densities: a mathematical perspective | 2021-09-07 | Paper |
| Coherent electronic transport in periodic crystals | 2021-07-29 | Paper |
| Convergence Analysis of Direct Minimization and Self-Consistent Iterations | 2021-04-08 | Paper |
| Guaranteed a posteriori bounds for eigenvalues and eigenvectors: Multiplicities and clusters | 2020-08-27 | Paper |
| An Embedded Corrector Problem for Homogenization. Part I: Theory | 2020-08-20 | Paper |
| Numerical quadrature in the Brillouin zone for periodic Schrödinger operators | 2020-03-10 | Paper |
| Variational projector augmented-wave method: theoretical analysis and preliminary numerical results | 2020-01-31 | Paper |
| A reduced Hartree–Fock model of slice-like defects in the Fermi sea | 2019-11-25 | Paper |
| Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure | 2019-06-12 | Paper |
| Two-grid methods for a class of nonlinear elliptic eigenvalue problems | 2018-11-23 | Paper |
| Guaranteed and robust a posteriori bounds for Laplace eigenvalues and eigenvectors: a unified framework | 2018-10-31 | Paper |
| An embedded corrector problem for homogenization. Part II: Algorithms and discretization | 2018-10-23 | Paper |
| A numerical study of the extended Kohn-Sham ground states of atoms | 2018-10-10 | Paper |
| Numerical quadrature in the Brillouin zone for periodic Schrodinger operators | 2018-05-18 | Paper |
| Introduction to First-Principle Simulation of Molecular Systems | 2018-04-18 | Paper |
| Van der Waals Interactions Between Two Hydrogen Atoms: The Slater--Kirkwood Method Revisited | 2018-02-02 | Paper |
| Discretization error cancellation in electronic structure calculation: toward a quantitative study | 2018-01-10 | Paper |
| Compression of Wannier functions into Gaussian-type orbitals | 2017-12-08 | Paper |
| https://portal.mardi4nfdi.de/entity/Q4589039 | 2017-11-06 | Paper |
| Guaranteed and Robust a Posteriori Bounds for Laplace Eigenvalues and Eigenvectors: Conforming Approximations | 2017-09-25 | Paper |
| Variational projector augmented-wave method | 2017-07-19 | Paper |
| Generalized Kubo formulas for the transport properties of incommensurate 2D atomic heterostructures | 2017-07-17 | Paper |
| A perturbation-method-based post-processing for the planewave discretization of Kohn-Sham models | 2016-12-20 | Paper |
| Existence of a type of optimal norm-conserving pseudopotentials for Kohn-Sham models | 2016-09-28 | Paper |
| A mathematical analysis of the GW0 method for computing electronic excited energies of molecules | 2016-07-15 | Paper |
| Robust determination of maximally-localized Wannier functions | 2016-05-23 | Paper |
| Greedy algorithms for high-dimensional non-symmetric linear problems | 2015-11-17 | Paper |
| An embedded corrector problem to approximate the homogenized coefficients of an elliptic equation | 2015-09-16 | Paper |
| Greedy algorithms for high-dimensional eigenvalue problems | 2015-01-09 | Paper |
| Non-consistent approximations of self-adjoint eigenproblems: application to the supercell method | 2014-12-03 | Paper |
| A perturbation-method-based a posteriori estimator for the planewave discretization of nonlinear Schrödinger equations | 2014-11-11 | Paper |
| MEAN-FIELD ELECTRONIC STRUCTURE MODELS FOR DISORDERED MATERIALS | 2014-11-11 | Paper |
| A mathematical perspective on density functional perturbation theory | 2014-10-17 | Paper |
| Mean-field models for disordered crystals | 2013-12-19 | Paper |
| MATHEMATICAL MODELING OF POINT DEFECTS IN MATERIALS SCIENCE | 2013-12-17 | Paper |
| Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models | 2013-09-05 | Paper |
| A mathematical formulation of the random phase approximation for crystals | 2013-04-22 | Paper |
| Periodic Schrödinger Operators with Local Defects and Spectral Pollution | 2013-03-04 | Paper |
| Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals | 2012-11-05 | Paper |
| The Microscopic Origin of the Macroscopic Dielectric Permittivity of Crystals: A Mathematical Viewpoint | 2012-07-10 | Paper |
| CONVERGENCE OF A GREEDY ALGORITHM FOR HIGH-DIMENSIONAL CONVEX NONLINEAR PROBLEMS | 2012-06-18 | Paper |
| Analysis of a Quadratic Programming Decomposition Algorithm | 2011-01-24 | Paper |
| Numerical analysis of nonlinear eigenvalue problems | 2011-01-16 | Paper |
| Ground state of the time-independent Gross-Pitaevskii equation | 2010-10-18 | Paper |
| The dielectric permittivity of crystals in the reduced Hartree-Fock approximation | 2010-09-10 | Paper |
| Existence of minimizers for Kohn-Sham models in quantum chemistry | 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 | 2009-05-29 | Paper |
| A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case | 2009-03-26 | Paper |
| https://portal.mardi4nfdi.de/entity/Q3601033 | 2009-02-09 | Paper |
| On Kohn-Sham models with LDA and GGA exchange-correlation functionals | 2008-09-30 | Paper |
| https://portal.mardi4nfdi.de/entity/Q3526607 | 2008-09-25 | Paper |
| Molecular simulation and related topics: some open mathematical problems | 2008-09-11 | Paper |
| Theoretical and numerical comparison of some sampling methods for molecular dynamics | 2008-03-20 | Paper |
| Homogenization approach to filtration through a fibrous medium | 2008-02-05 | Paper |
| https://portal.mardi4nfdi.de/entity/Q5424413 | 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. | 2007-03-29 | Paper |
| Multilevel domain decomposition for electronic structure calculations | 2007-03-13 | Paper |
| QUANTUM MONTE CARLO SIMULATIONS OF FERMIONS: A MATHEMATICAL ANALYSIS OF THE FIXED-NODE APPROXIMATION | 2006-09-12 | Paper |
| Convergence to equilibrium of a multiscale model for suspensions | 2006-07-11 | Paper |
| Well-Posedness of a Multiscale Model for Concentrated Suspensions | 2006-06-30 | Paper |
| Mathematical methods in quantum chemistry. An introduction | 2006-05-31 | Paper |
| Mathematical Analysis of a Nonlinear Parabolic Equation Arising in the Modelling of Non-Newtonian Flows | 2006-05-31 | Paper |
| Computing electronic structures: a new multiconfiguration approach for excited states | 2005-12-27 | Paper |
| Long-time averaging for integrable Hamiltonian dynamics | 2005-12-08 | Paper |
| Adaptive simulation of hybrid stochastic and deterministic models for biochemical systems | 2005-10-12 | Paper |
| https://portal.mardi4nfdi.de/entity/Q4664485 | 2005-04-05 | Paper |
| ON THE TIME-DEPENDENT HARTREE–FOCK EQUATIONS COUPLED WITH A CLASSICAL NUCLEAR DYNAMICS | 2003-03-16 | Paper |
| Towards reduced basis approaches in ab initio electronic structure computations | 2002-08-20 | Paper |
| https://portal.mardi4nfdi.de/entity/Q4329313 | 2002-04-29 | Paper |
| On the convergence of SCF algorithms for the Hartree-Fock equations | 2001-03-06 | Paper |
| Contrôle optimal bilinéaire d'une équation de Schrödinger | 2001-01-29 | Paper |
| ON THE PERTURBATION METHODS FOR SOME NONLINEAR QUANTUM CHEMISTRY MODELS | 1999-11-22 | Paper |
| INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE | 1999-11-22 | Paper |
| New applications of integral equations methods for solvation continuum models: Ionic solutions and liquid crystals | 1999-02-02 | Paper |
| The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach | N/A | Paper |
