output
19982025
most citedMaterials for hydrogen-based energy storage: Past, recent progress and future outlook

948 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2020Show all

5 papers · 1 filter

physics.chem-ph2020★ 64 cited

A trust-region augmented Hessian implementation for restricted and unrestricted Hartree-Fock and Kohn-Sham methods

Benjamin Helmich-Paris

We present a trust-region augmented Hessian implementation (TRAH-SCF) for restricted and unrestricted Hartree-Fock and Kohn-Sham methods. With TRAH-SCF convergence can always be ac…

physics.chem-ph2020

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

Ashutosh Kumar, Frank Neese, Edward F. Valeev

We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)) f…

cond-mat.mtrl-sci2020★ 948 cited

Materials for hydrogen-based energy storage: Past, recent progress and future outlook

Volodymyr A. Yartys, Marcello Baricco, Jose Bellosta von Colbe +45

Magnesium hydride owns the largest share of publications on solid materials for hydrogen storage. The Magnesium group of international experts contributing to IEA Task 32 Hydrogen…

physics.chem-ph2020★ 43 cited

Simulating X-ray absorption spectra with CASSCF linear response methods

Benjamin Helmich-Paris

In this work, two approaches for simulating X-ray absorption (XA) spectra with the complete active space self-consistent field (CASSCF) linear response (LR) method are introduced.…

physics.chem-ph2020★ 366 cited

The DIRAC code for relativistic molecular calculations

Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24

DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…