## Search

Now showing items 1-10 of 35

#### An optimal scaling to computationally tractable dimensionless models: Study of latex particles morphology formation

(2020-02)

In modelling of chemical, physical or biological systems it may occur that the coefficients, multiplying various terms in the equation of interest, differ greatly in magnitude, if a particular system of units is used. Such ...

#### Exploring Li-ion conductivity in cubic, tetragonal and mixed-phase Al-substituted Li7La3Zr2O12 using atomistic simulations and effective medium theory

(2019-08-15)

Garnet Li7La3Zr2O12 (LLZO) is a promising solid electrolyte candidate for solid-state Li-ion batteries, but at room temperature it crystallizes in a poorly Li-ion conductive tetragonal phase. To this end, partial substitution ...

#### Modified Hamiltonian Monte Carlo for Bayesian Inference

(2019-07-22)

The Hamiltonian Monte Carlo (HMC) method has been recognized as a powerful sampling tool in computational statistics. We show that performance of HMC can be significantly improved by incorporating importance sampling and ...

#### No Time at the End of the Tunnel

(2018-08-21)

Modern atto-second experiments seek to provide an insight into a long standing question: “how much time does a tunnelling particle spend in the barrier?” Traditionally, quantum theory relates this duration to the delay ...

#### Multi-stage splitting integrators for sampling with modified Hamiltonian Monte Carlo methods

(2018-07-17)

Modified Hamiltonian Monte Carlo (MHMC) methods combine the ideas behind two popular sampling approaches: Hamiltonian Monte Carlo (HMC) and importance sampling. As in the HMC case, the bulk of the computational cost of ...

#### Revealing the Mechanism of Sodium Diffusion in NaxFePO4 Using an Improved Force Field

(2018-04-02)

Olivine NaFePO4 is a promising cathode material for Na-ion batteries. Intermediate
phases such as Na0.66FePO4 govern phase stability during intercalation-deintercalation
processes, yet little is known about Na+ diffusion ...

#### Atomistic Insight into Ion Transport and Conductivity in Ga/Al-Substituted Li$_7$La$_3$Zr$_2$O$_{12}$ Solid Electrolytes

(2018-01-09)

Garnet-structured Li$_{7}$La$_{3}$Zr$_{2}$O$_{12}$ is a promising solid electrolyte for next-generation solid-state Li batteries. However, sufficiently fast Li-ion mobility required for battery applications only emerges ...

#### An even simpler understanding of quantum weak values

(2018-01)

We explain the properties and clarify the meaning of quantum weak values using only the basic notions of elementary quantum mechanics.

#### Adaptive Splitting Integrators for Enhancing Sampling Efficiency of Modified Hamiltonian Monte Carlo Methods in Molecular Simulation

(2017-10-24)

The modified Hamiltonian Monte Carlo (MHMC) methods, i.e., importance sampling methods that use modified Hamiltonians within a Hybrid Monte Carlo (HMC) framework, often outperform in sampling efficiency standard techniques ...

#### Reexamination of continuous fuzzy measurement on two-level systems

(2017-04-10)

Imposing restrictions on the Feynman paths of the monitored system has in the past been proposed as a universal model-free approach to continuous quantum measurements. Here we revisit this proposition and demonstrate that ...