# Examples of Ab initio

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## Sentences

27 examples:

Here we describe an **ab initio** calculation of alpha–alpha scattering that uses lattice Monte Carlo simulations.

(*Nature*, )

Pan et al. show that both the electronic gap and refractive index of water increase with pressure in **ab initio** simulations.

(*Nature Communications*, )

−, characterized by photoelectron spectroscopy and **ab initio** calculations, in which the cobalt atom is sixteen-coordinate.

(*Nature Communications*, )

The **ab initio** calculations, or calculations based on fundamental forces and principles, were performed on the Titan supercomputer.

(*Science Daily - News*, )

**Ab initio** calculations of spin dynamics demonstrate that magnetic relaxation at high temperatures is due to local molecular vibrations.

(*Nature*, )

Our results define the mechanism and structural basis of NCIN capping, and suggest that NCIN-mediated ‘**ab initio** capping’ may occur in all organisms.

(*Nature*, )

Now, these early stages in the behaviour of this electron have been observed using a combination of transient THz spectroscopy and **ab initio** molecular dynamics simulations.

(*Nature Chemistry*, )

Here we report the crystal structure of this exotic non-equilibrium state, determined by femtosecond X-ray diffraction and **ab initio** density functional theory calculations.

(*Nature*, )

Here, the authors show that the negative pressure enhances the piezoelectric coefficient of PbTiO 3 and Pb(Zr,Ti)O 3 nanowires experimentally and by **ab initio** calculations.

(*Nature Communications*, )

Neutron scattering results and **ab initio** simulations show that the large phonon scattering is due to the development of a lattice instability driven by orbital interactions.

(*Nature Physics*, )

**Ab initio** density-functional-theory calculations show that quantum nuclear motion lowers the symmetrization pressure by 72 gigapascals for H3S and by 60 gigapascals for D3S.

(*Nature*, )

Here, the authors combine **ab initio** calculations and analytical models to predict that (LaO) 2 (SbSe 2 ) 2 is a Dirac material with multiple electrically-tunable Dirac cones.

(*Nature Communications*, )

Here, the authors use **ab initio** methods and photoemission spectroscopy to demonstrate how such Shockley states may be reinterpreted as topologically protected surface states.

(*Nature Communications*, )

Here, the authors use **ab initio** theory to predict that metallicity natively coexists with ferroelectric polarization and finite depolarizing fields in the perovskite Bi 5 Ti 5 O 17.

(*Nature Communications*, )

Although the change in adhesion can be calculated for the system we study, it is not yet possible to determine the stiction at such a solid–liquid interface using **ab initio** methods.

(*Nature*, )

Our **ab initio** calculations identify softer bonding in the tetragonal phase, relative to the monoclinic phase, as the origin of the large vibrational entropy stabilizing the metallic rutile phase.

(*Nature*, )

This approach was also applied to **ab initio** gene discovery to support the identification of a de novo disease driver in BTG2 that is subject to protective cis-modification in more than 50 species.

(*Nature*, )

Here we quantify the phononic properties of bottom-up fabricated semiconductors as a function of crystallite size using inelastic neutron scattering measurements and **ab initio** molecular dynamics simulations.

(*Nature*, )

We take advantage of the computational efficiency and the more favourable scaling with system size of auxiliary-field Monte Carlo simulations to compute an **ab initio** effective Hamiltonian for the two clusters.

(*Nature*, )

**Ab initio** calculations of an atomic nucleus with 48 nucleons set a benchmark for computational nuclear physics and provide new insights into the properties of the atomic nucleus and strongly interacting matter.

(*Nature Physics*, )

**Ab initio** calculations by Takahiro Misawa and Masatoshi Imada reproduce many experimental features of the iron-based superconductor LaFeAsO, and suggest the mechanism is mediated by electron density fluctuations.

(*Nature Communications*, )

Quantitative determination of dissipation within a signal manipulation cycle of only a few femtoseconds duration (by measurement and **ab initio** calculation) reveals the feasibility of dielectric optical switching at clock rates above 100 terahertz.

(*Nature*, )

For geometries where the anisotropy is expected to have small effects on the dynamics, we find excellent agreement with **ab initio** simulations of the spin-1/2 system, while for strongly anisotropic situations the multilevel structure of the D states has a measurable influence.

(*Nature*, )

Now its use in reaction discovery is described with the development of the **ab initio** nanoreactor — a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps.

(*Nature Chemistry*, )

Reactive and **ab initio** molecular-dynamics simulations show that the catalytic action of the coatings facilitates dehydrogenation of linear olefins in the lubricating oil and random scission of their carbon–carbon backbones; the products recombine to nucleate and grow a compact, amorphous lubricating tribofilm.

(*Nature*, )

We predict with **ab initio** calculations that cooperative polar A cation displacements are geometrically stabilized with a non-equilibrium amplitude and tilt pattern of the corner-connected NiO6 octahedra—the structural signatures of perovskites—owing to geometric constraints imposed by the underlying substrate.

(*Nature*, )

Theoretically, connecting the zero-kelvin, first-principles-based, microscopic quantities of a sample with finite-temperature, macroscopic properties such as the coercive field is critical for material design and device performance; and the lack of such a connection has prevented the use of techniques based on **ab initio** calculations for high-throughput computational materials discovery.

(*Nature*, )

## Other examples

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