307 citations · 470 across the 8 of their papers we have counts for
8 papers
The CP-PAW code package for first-principles calculations from a user's perspective
Peter E. Blöchl, Robert Schade, Lukas Allen-Rump +5
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as sol…
Orbital order phase transition in probed by photovoltaics
B. Kressdorf, T. Meyer, M. ten Brink +13
The phase diagram of is modified x 0.3, which suggests a reevaluation of the phase diagram of other manganites in that doping region. Rather than an orbit…
Ultrafast spin-nematic and ferroelectric phase transitions induced by femto-second light pulses
Sangeeta Rajpurohit, Liang Z. Tan, Christian Jooss +1
Optically-induced phase transitions of the manganite have been simulated using a model Hamiltonian, that captures the dynamics of strongly correlated ch…
Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential
Marco Eckhoff, Florian Schönewald, Marcel Risch +3
Many positive electrode materials in lithium ion batteries include transition metals which are difficult to describe by electronic structure methods like density functional theory…
A Hybrid Density Functional Theory Benchmark Study on Lithium Manganese Oxides
Marco Eckhoff, Peter E. Blöchl, Jörg Behler
The lithium manganese oxide spinel LiMnO, with , is an important example for cathode materials in lithium ion batteries. However, an accurate description…
Dynamical dimer method for the determination of transition states with ab initio molecular dynamics
Alexander Poddey, Peter E. Blöchl
A dynamical formulation of the dimer method for the determination of transition states is presented. The method is suited for ab-initio molecular dynamics using the fictitious Lagr…