Browsing by Author "Artacho, Emilio"
Now showing items 1022 of 22

Network equilibration and firstprinciples liquid water
Artacho, Emilio; FernandezSerra, M. V. (American Institute of Physics, 20041208)Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular ... 
Nonadiabatic forces in ionsolid interactions: the initial stages of radiation damage
Correa, AA; Kohanoff, J; Artacho, Emilio; SánchezPortal, D; Caro, A (APS, 20120525)The BornOppenheimer approximation is the keystone for molecular dynamics simulations of radiation damage processes; however, actual materials response involves nonadiabatic energy exchange between nuclei and electrons. ... 
Onedimensional halfmetallic interfaces of twodimensional honeycomb insulators
Bristowe, NC; Stengel, M; Littlewood, PB; Artacho, Emilio; Pruneda, JM (20131030)We study zigzag interfaces between insulating compounds that are isostructural to graphene, specifically IIVI, IIIV, and IVIV twodimensional honeycomb insulators. We show that these onedimensional interfaces are polar, ... 
Optimal finiterange atomic basis sets for liquid water and ice.
Corsetti, Fabiano; FernándezSerra, MV; Soler, José M; Artacho, Emilio (20131009) 
The origin of twodimensional electron gases at oxide interfaces: insights from theory.
Bristowe, NC; Ghosez, Philippe; Littlewood, PB; Artacho, Emilio (201404) 
Proposal of a onedimensional electron gas in the steps at the LaAlO <inf>3</inf>SrTiO <inf>3</inf> interface
Bristowe, NC; Fix, Thomas; Blamire, Mark Giffard; Littlewood, Peter Brent; Artacho, Emilio (APS, 20120420)The twodimensional electron gas at the interface between LaAlO 3 and SrTiO 3 has become one of the most fascinating and highly debated oxide systems of recent times. Here we propose that a onedimensional electron gas ... 
Quantum mechanics in an evolving Hilbert space
Artacho, Emilio; O'Regan, DD (20170331)Many basis sets for electronic structure calculations evolve with varying external parameters, such as moving atoms in dynamic simulations, giving rise to extra derivative terms in the dynamical equations. Here we revisit ... 
Room temperature compressibility and diffusivity of liquid water from first principles.
Corsetti, Fabiano; Artacho, Emilio; Soler, José M; Alexandre, SS; FernándezSerra, MV (201311) 
Simulations and spectra of water in CO matrices
Escribano, R; Artacho, Emilio; Kouchi, A; Hama, T; Kimura, Y; Hidaka, H; Watanabe, N (20170101) 
Structural and configurational properties of nanoconfined monolayer ice from first principles
Corsetti, F; Matthews, P; Artacho, Emilio (Nature Publishing Group, 20160105)Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/microsized objects may be separated by very few layers of water. Here we investigate the properties ... 
Twodimensional electron gas at the PbTi O3/SrTi O3 interface: An ab initio study
Yin, B; AguadoPuente, P; Qu, S; Artacho, Emilio (20150908)In the polar catastrophe scenario, polar discontinuity accounts for the driving force of the formation of a twodimensional electron gas (2DEG) at the interface between polar and nonpolar insulators. In this paper, we ... 
Van der Waals interaction in magnetic bilayer graphene nanoribbons
Santos, H; Ayuela, A; Chico, L; Artacho, Emilio (20120615)We study the interaction energy between two graphene nanoribbons by firstprinciples calculations, including van der Waals interactions and spin polarization. For ultranarrow zigzag nanoribbons, the direct stacking is even ... 
Water radiolysis by lowenergy carbon projectiles from firstprinciples molecular dynamics
Kohanoff, J; Artacho, Emilio (PLOS, 20170307)Water radiolysis by lowenergy carbon projectiles is studied by firstprinciples molecular dynamics. Carbon projectiles of kinetic energies between 175 eV and 2.8 keV are shot across liquid water. Apart from translational, ...