Browsing by Author "Akhmatskaya, E."
Now showing items 1-20 of 38
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Adaptive multi-stage integrators for optimal energy conservation in molecular simulations
Fernández-Pendás, M.; Akhmatskaya, E.
; Sanz-Serna, J.M. (2016-10-01)
We introduce a new Adaptive Integration Approach (AIA) to be used in a wide range of molecular simulations. Given a simulation problem and a step size, the method automatically chooses the optimal scheme out of an available ... -
Adaptive Splitting Integrators for Enhancing Sampling Efficiency of Modified Hamiltonian Monte Carlo Methods in Molecular Simulation
Akhmatskaya, E.; Fernández-Pendás, M.; Radivojevic, T.; Sanz-Serna, J.M. (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 ... -
Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
Lozano, A.; Escribano, B.; Akhmatskaya, E.; Carrasco, J. (2017-01-01)
Computational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One ... -
Atomistic Insight into Ion Transport and Conductivity in Ga/Al-Substituted Li$_7$La$_3$Zr$_2$O$_{12}$ Solid Electrolytes
García Daza, F.A.; Bonilla, M.R.; Llordés, A.; Carrasco, J.; Akhmatskaya, E. (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 ... -
Causality, 'superluminality', and reshaping in undersized waveguides
Sokolovski, D.; Akhmatskaya, E. (2012-12-31)
We analyse the reshaping mechanism leading to apparently 'superluminal' advancement of a pulse traversing an undersized section of a waveguide. For frequencies below the first inelastic threshold (cut off one), there are ... -
Classification of resonance Regge trajectories and a modified Mulholland formula
Sokolovski, D.; Akhmatskaya, E. (2011-12-31)
We employ a simple potential model to analyze the effects which a Regge trajectory, correlating with a bound or a metastable state at zero angular momentum, has on an integral cross section. A straightforward modification ... -
Combining stochastic and deterministic approaches within high efficiency molecular simulations
Escribano, B.; Akhmatskaya, E.; Mujika, J.I. (2013-12-31)
Generalized Shadow Hybrid Monte Carlo (GSHMC) is a method for molecular simulations that rigorously alternates Monte Carlo sampling from a canonical ensemble with integration of trajectories using Molecular Dynamics (MD). ... -
Complex angular momentum theory of state-to-state integral cross sections: Resonance effects in the $F + HD \to HF(v' = 3) + D$ reaction
Sokolovski, D.; Akhmatskaya, E.; Echeverria-Arrondo, C.; de Fazio, D. (2015-12-31)
State-to-state reactive integral cross sections (ICSs) are often affected by quantum mechanical resonances, especially near a reactive threshold. An ICS is usually obtained by summing partial waves at a given value of ... -
Computer software for understanding resonances and resonance-related phenomena in chemical reactions
Sokolovski, D.; Akhmatskaya, E. (2014-12-31)
In numerical modelling of chemical reactions one calculates the scattering matrix for the required values of energy and angular momentum. Having done so, one still faces the non-trivial task of extracting detailed information ... -
Constant pressure hybrid Monte Carlo simulations in GROMACS
Fernández-Pendás, M.; Escribano, B.; Radivojevic, T.; Akhmatskaya, E. (2014-12-31)
Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPT-GSHMC, combines ... -
Dynamic modeling of the morphology of latex particles with in situ formation of graft copolymer
Akhmatskaya, E.; Asua, J.M. (2012-12-31)
Modification of the polymer-polymer interfacial tension is a way to tailor-make particle morphology of waterborne polymer-polymer hybrids. This allows achieving a broader spectrum of application properties and maximizing ... -
Dynamic modeling of the morphology of multiphase waterborne polymer particles
Akhmatskaya, E.; Asua, J.M. (2013-12-31)
Multiphase waterborne polymer particles provide advantages in more demanding applications, and their performance depends on particle morphology. Currently, no dynamic model for the prediction of the development of the ... -
Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO$_4$
Escribano, B.; Lozano, A.; Radivojevic, T.; Fernández-Pendás, M.; Carrasco, J.; Akhmatskaya, E. (2017-03-07)
The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum-, atomistic- and meso-scales. The methods accessing these scales not only have to be effective but ... -
An even simpler understanding of quantum weak values
Sokolovski, D.; Akhmatskaya, E. (2018-01)
We explain the properties and clarify the meaning of quantum weak values using only the basic notions of elementary quantum mechanics. -
Exploring Li-ion conductivity in cubic, tetragonal and mixed-phase Al-substituted Li7La3Zr2O12 using atomistic simulations and effective medium theory
Bonilla, M.R.; García Daza, F.A.; Carrasco, J.; Akhmatskaya, E. (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 ... -
Extracting S-matrix poles for resonances from numerical scattering data: Type-II Padé reconstruction
Sokolovski, D.; Akhmatskaya, E.; Sen, S.K. (2011-12-31)
We present a FORTRAN 77 code for evaluation of resonance pole positions and residues of a numerical scattering matrix element in the complex energy (CE) as well as in the complex angular momentum (CAM) planes. Analytical ... -
Hartman effect and weak measurements that are not really weak
Sokolovski, D.; Akhmatskaya, E. (2011-12-31)
We show that in wave packet tunneling, localization of the transmitted particle amounts to a quantum measurement of the delay it experiences in the barrier. With no external degree of freedom involved, the envelope of the ... -
Impact of competitive processes on controlled radical polymerization
Ballard, N.; Rusconi, S.; Akhmatskaya, E.; Sokolovski, D.; de La Cal, J.C.; Asua, J.M. (2014-12-31)
The kinetics of radical polymerization have been systematically studied for nearly a century and in general are well understood. However, in light of recent developments in controlled radical polymerization many kinetic ... -
Interference mechanism of seemingly superluminal tunneling
Sokolovski, D.; Akhmatskaya, E. (2013-12-31)
Apparently "superluminal" transmission, e.g., in quantum tunneling and its variants, occurs via a subtle interference mechanism which allows reconstruction of the entire spatial shape of a wave packet from its front tail. ... -
Meso-GSHMC: A stochastic algorithm for meso-scale constant temperature simulations
Akhmatskaya, E.; Reich, S. (2011-12-31)
We consider the problem of time-stepping/sampling for molecular and meso-scale particle dynamics. The aim of the work is to derive numerical time-stepping methods that generate samples exactly from the desired target ...