Numerical methods for the inverse problem of density functional theory

Numerical density-to-potential inversions in time-dependent density functional theory

(2016) Daniel S. Jensen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fragment-based treatment of delocalization and static correlation errors in density-functional theory

(2015) Jonathan Nafziger et al.   JOURNAL OF CHEMICAL PHYSICS

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

(2015) Xavier Andrade et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

One-dimensional mimicking of electronic structure: The case for exponentials

(2015) Thomas E. Baker et al.   PHYSICAL REVIEW B

PDE-constrained optimization with error estimation and control

(2014) J.E. Hicken et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Density-Based Partitioning Methods for Ground-State Molecular Calculations

(2014) Jonathan Nafziger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Kohn-Sham calculations with the exact functional

(2014) Lucas O. Wagner et al.   PHYSICAL REVIEW B

Gradient Type Optimization Methods For Electronic Structure Calculations

(2014) Xin Zhang et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

(2013) Pablo García-Risueño et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dual consistency and functional accuracy: a finite-difference perspective

(2013) J.E. Hicken et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Libxc: A library of exchange and correlation functionals for density functional theory

(2012) Miguel A.L. Marques et al.   COMPUTER PHYSICS COMMUNICATIONS

DFT in a nutshell

(2012) Kieron Burke et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Determination of Kohn–Sham effective potentials from electron densities using the differential virial theorem

(2012) Ilya G. Ryabinkin et al.   JOURNAL OF CHEMICAL PHYSICS

Reference electronic structure calculations in one dimension

(2012) Lucas O. Wagner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Controlling the Dynamics of Many-Electron Systems from First Principles: A Combination of Optimal Control and Time-Dependent Density-Functional Theory

(2012) A. Castro et al.   PHYSICAL REVIEW LETTERS