Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory

Sublinear scaling for time-dependent stochastic density functional theory

(2015) Yi Gao et al.   JOURNAL OF CHEMICAL PHYSICS

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics

(2015) Enrique Martínez et al.   JOURNAL OF CHEMICAL PHYSICS

Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

(2015) M. J. Cawkwell et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory

(2015) Daniel Neuhauser et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Radial breathing-mode frequency of elastically confined spherical nanoparticles subjected to circumferential magnetic field

(2015) E. Ghavanloo et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Communication: Embedded fragment stochastic density functional theory

(2014) Daniel Neuhauser et al.   JOURNAL OF CHEMICAL PHYSICS

A simple and effective Verlet-type algorithm for simulating Langevin dynamics

(2013) Niels Grønbech-Jensen et al.   MOLECULAR PHYSICS

Self-Averaging Stochastic Kohn-Sham Density-Functional Theory

(2013) Roi Baer et al.   PHYSICAL REVIEW LETTERS

Expeditious Stochastic Calculation of Multiexciton Generation Rates in Semiconductor Nanocrystals

(2012) Roi Baer et al.   NANO LETTERS

Stable Liquid Hydrogen at High Pressure by a NovelAb InitioMolecular-Dynamics Calculation

(2008) Claudio Attaccalite et al.   PHYSICAL REVIEW LETTERS