421 citations · 597 across the 9 of their papers we have counts for
9 papers
First principles molecular dynamics without self-consistent field optimization
Petros Souvatzis, Anders M. N. Niklasson
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (…
Uquantchem: A versatile and easy to use Quantum Chemistry Computational Software
Petros Souvatzis
In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM), a new and versatile computational platform with capabilities ranging from simple Hartree-Fock calculati…
Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization
Petros Souvatzis, Anders M. N. Niklasson
We present an efficient general approach to first principles molecular dynamics simulations based on extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishi…
Phase transformation in steel alloys for magnetocaloric applications; FeCrNi and FeCrMn as prototypes
P. Souvatzis, E. K. Delczeg-Czirjak, L. Vitos +1
We here show by first principles theory that it is possible to achieve a structural and magnetic phase transition in common steel alloys like FeCr, by alloying with N…
Phonon Life-times from first principles self consistent lattice dynamics
Petros Souvatzis
Phonon lifetime calculations from first principles usually rely on time consuming molecular dynamics calculations, or density functional perturbation theory (DFPT) where the zero t…
\textit{Ab initio} study of interacting lattice vibrations and stabilization of the -phase in Ni-Ti shape-memory alloy
Petros Souvatzis, Dominik Legut, Olle Eriksson +1
Lattice dynamical methods used to predict phase-transformations in crystals typically evaluate the harmonic phonon spectra and therefore do not work in frequent and important situa…