Related papers: First-principles electrostatic potentials for reli…
A theory is constructed for dense ionic solutions near charged planar walls that is valid for strong inter-ionic correlations. This theory predicts a fluctuation-induced, first-order transition and spontaneous charge density ordering at the…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
The spatial variation and temporal variation in surface potential are important error sources in various precision experiments and deserved to be considered carefully. In the former case, the theoretical analysis shows that this effect…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
The electrostatic interaction between colloidal particles trapped at the interface between two immiscible electrolyte solutions is studied in the limit of small inter-particle distances. Within an appropriate model exact analytic…
The surfaces of most metals immersed in aqueous electrolytes have a several-nanometer-thick oxide/hydroxide surface layer. This gives rise to the existence of both metal|oxide and oxide|liquid electrotlyte interfaces, and makes it…
We study the computation of equilibrium points of electrostatic potentials: locations in space where the electrostatic force arising from a collection of charged particles vanishes. This is a novel scenario of optimization in which…
Periodic supercell models of electric double layers formed at the interface between a charged surface and an electrolyte are subject to serious finite size errors and require certain adjustments in the treatment of the long-range…
Cavitation, the formation of vapor bubbles in metastable liquids, is highly sensitive to nanoscale surface defects. Using molecular dynamics simulations and classical nucleation theory, we show that pure water confined within defect-free…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for…
The simulations of field-evaporation processes for silicon atoms on various Si(001) surfaces are implemented using the first-principles calculations based on the real-space finite-difference method. We find that the atoms which locate on…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the…
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…