| Publication | Date of Publication | Type |
|---|
Stability of the minimum energy path
Numerische Mathematik | 2024-02-09 | Paper |
A Multilevel Method for Many-Electron Schrödinger Equations Based on the Atomic Cluster Expansion
SIAM Journal on Scientific Computing | 2024-01-17 | Paper |
Numerical analysis of multiple scattering theory for electronic structure calculations
IMA Journal of Numerical Analysis | 2023-08-14 | Paper |
A finite element configuration interaction method for Wigner localization
Journal of Computational Physics | 2023-07-03 | Paper |
QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models
Multiscale Modeling & Simulation | 2023-06-30 | Paper |
A Global Optimization Approach for Multimarginal Optimal Transport Problems with Coulomb Cost
SIAM Journal on Scientific Computing | 2023-06-14 | Paper |
Body-ordered approximations of atomic properties
Archive for Rational Mechanics and Analysis | 2022-09-26 | Paper |
An adaptive planewave method for electronic structure calculations
Multiscale Modeling & Simulation | 2022-06-13 | Paper |
Convergence of the Discrete Minimum Energy Path
| 2022-04-15 | Paper |
Layer-splitting methods for time-dependent Schrödinger equations of incommensurate systems
Communications in Computational Physics | 2022-03-18 | Paper |
A mortar spectral element method for full-potential electronic structure calculations
Communications in Computational Physics | 2021-11-03 | Paper |
A posteriori error estimates for adaptive QM/MM coupling methods
SIAM Journal on Scientific Computing | 2021-08-09 | Paper |
Rigorous body-order approximations of an electronic structure potential energy landscape
| 2021-06-23 | Paper |
Locality of interatomic forces in tight binding models for insulators
ESAIM: Mathematical Modelling and Numerical Analysis | 2021-06-11 | Paper |
Plane wave methods for quantum eigenvalue problems of incommensurate systems
Journal of Computational Physics | 2020-12-10 | Paper |
A discontinuous Galerkin scheme for full-potential electronic structure calculations
Journal of Computational Physics | 2020-12-10 | Paper |
Adaptive QM/MM coupling for crystalline defects
Computer Methods in Applied Mechanics and Engineering | 2020-04-16 | Paper |
Geometry equilibration of crystalline defects in quantum and atomistic descriptions
M\(^3\)AS. Mathematical Models \& Methods in Applied Sciences | 2019-10-18 | Paper |
Thermodynamic limit of crystal defects with finite temperature tight binding
Archive for Rational Mechanics and Analysis | 2018-09-21 | Paper |
Finite Element Approximations in Orbital-Free Density Functional Theory
Recent Progress in Orbital-free Density Functional Theory | 2017-11-17 | Paper |
Error estimates of some numerical atomic orbitals in molecular simulations
Communications in Computational Physics | 2017-10-27 | Paper |
QM/MM methods for crystalline defects. II: Consistent energy and force-mixing
Multiscale Modeling & Simulation | 2017-05-30 | Paper |
QM/MM methods for crystalline defects. I: Locality of the tight binding model
Multiscale Modeling \& Simulation | 2016-05-18 | Paper |
Pair densities in density functional theory
Multiscale Modeling & Simulation | 2016-01-11 | Paper |
Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
ESAIM: Mathematical Modelling and Numerical Analysis | 2015-06-09 | Paper |
Adaptive Finite Element Approximations for Kohn--Sham Models
Multiscale Modeling & Simulation | 2015-05-21 | Paper |
Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
Numerische Mathematik | 2014-09-09 | Paper |
Adaptive finite element approximations for a class of nonlinear eigenvalue problems in quantum physics
Advances in Applied Mathematics and Mechanics | 2013-05-08 | Paper |
Numerical analysis of finite dimensional approximations of Kohn-Sham models
Advances in Computational Mathematics | 2013-04-15 | Paper |
Two-scale finite element discretizations for integrodifferential equations
Journal of Integral Equations and Applications | 2012-04-18 | Paper |
Finite element approximations of nonlinear eigenvalue problems in quantum physics
Computer Methods in Applied Mechanics and Engineering | 2011-12-19 | Paper |
Geodesic Gabriel Graph Based Supervised Nonlinear Manifold Learning
Intelligent Computing in Signal Processing and Pattern Recognition | 2010-12-30 | Paper |
Numerical approximations of a nonlinear eigenvalue problem and applications to a density functional model
Mathematical Methods in the Applied Sciences | 2010-09-06 | Paper |
Recovery a Posteriori Error Estimates for General Convex Elliptic Optimal Control Problems Subject to Pointwise Control Constraints
Journal of Computational Mathematics | 2010-07-08 | Paper |
Convergence of Adaptive Finite Element Approximations for Nonlinear Eigenvalue Problems
| 2010-01-13 | Paper |
Phaseless Imaging by Reverse Time Migration: Acoustic Waves
Numerical Mathematics: Theory, Methods and Applications | 2009-07-22 | Paper |
Convergence of the Planewave Approximations for Quantum Incommensurate Systems
| N/A | Paper |
