22 citations · 68 across the 11 of their papers we have counts for
8 papers · 1 filter
A posteriori error estimates for Schr{ö}dinger operators discretized with linear combinations of atomic orbitals
Geneviève Dusson, Mi-Song Dupuy, Ioanna-Maria Lygatsika
We establish guaranteed and practically computable a posteriori error bounds for source problems and eigenvalue problems involving linear Schr{ö}dinger operators with atom-centered…
A space-time variational formulation for the many-body electronic Schr{ö}dinger evolution equation
Mi-Song Dupuy, Virginie Ehrlacher, Clément Guillot
We prove in this paper that the solution of the time-dependent Schr{ö}dinger equation can be expressed as the solution of a global space-time quadratic minimization problem that is…
Inversion symmetry of singular values and a new orbital ordering method in tensor train approximations for quantum chemistry
Mi-Song Dupuy, Gero Friesecke
The tensor train approximation of electronic wave functions lies at the core of the QC-DMRG (Quantum Chemistry Density Matrix Renormalization Group) method, a recent state-of-the-a…
Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics
Mi-Song Dupuy
In solid-state physics, energies of crystals are usually computed with a plane-wave discretization of Kohn-Sham equations. However the presence of Coulomb singularities requires th…
Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations
Maxime Chupin, Mi-Song Dupuy, Guillaume Legendre +1
This paper deals with a general class of algorithms for the solution of fixed-point problems that we refer to as \emph{Anderson--Pulay acceleration}. This family includes the DIIS…
Discretization error cancellation in the plane-wave approximation of periodic Hamiltonians with Coulomb singularities
Mi-Song Dupuy
In solid-state physics, energies of molecular systems are usually computed with a plane-wave discretization of Kohn-Sham equations. A priori estimates of plane-wave convergence for…
Projector augmented-wave method: an analysis in a one-dimensional setting
Mi-Song Dupuy
In this article, a numerical analysis of the projector augmented-wave (PAW) method is presented, restricted to the case of dimension one with Dirac potentials modeling the nuclei i…
Variational projector augmented-wave method: theoretical analysis and preliminary numerical results
Xavier Blanc, Eric Cancès, Mi-Song Dupuy
In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximat…