358 citations · 1.2k across the 8 of their papers we have counts for
4 papers · 1 filter
A quantum fluid of metallic hydrogen suggested by first-principles calculations
Stanimir A. Bonev, Eric Schwegler, Tadashi Ogitsu +1
It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested t…
Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the -point
C. J. Tymczak, Valéry T. Weber, Eric Schwegler +1
A translationally invariant formulation of the Hartree-Fock (HF) -point approximation is presented. This formulation is achieved through introduction of the Minimum Image Conven…
Towards an assessment of the accuracy of density functional theory for first principles simulations of water II
E. Schwegler, G. C. Grossman, F. Gygi +1
A series of 20 ps ab initio molecular dynamic simulations of water at ambient density and temperatures ranging from 300 to 450K are presented. Both Car-Parrinello (CP) and Born-Opp…
A first principles simulation of rigid water
M. Allesch, E. Schwegler, F. Gygi +1
We present the results of Car-Parrinello (CP) simulations of water at ambient conditions and under pressure, using a rigid molecule approximation. Throughout our calculations, wate…