Browsing Modelling and Simulation in Life and Materials Sciences by Author "Akhmatskaya, E."
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Adaptive multistage integrators for optimal energy conservation in molecular simulations
FernándezPendás, M.; Akhmatskaya, E.; SanzSerna, J.M. (20161001)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.; FernándezPendás, M.; Radivojevic, T.; SanzSerna, J.M. (20171024)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. (20170101)Computationaldriven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFTbased methods have limitations. One ... 
Atomistic Insight into Ion Transport and Conductivity in Ga/AlSubstituted Li$_7$La$_3$Zr$_2$O$_{12}$ Solid Electrolytes
García Daza, F.A.; Bonilla, M.R.; Llordés, A.; Carrasco, J.; Akhmatskaya, E. (20180109)Garnetstructured Li$_{7}$La$_{3}$Zr$_{2}$O$_{12}$ is a promising solid electrolyte for nextgeneration solidstate Li batteries. However, sufficiently fast Liion mobility required for battery applications only emerges ... 
Causality, 'superluminality', and reshaping in undersized waveguides
Sokolovski, D.; Akhmatskaya, E. (20121231)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. (20111231)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. (20131231)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 statetostate integral cross sections: Resonance effects in the $F + HD \to HF(v' = 3) + D$ reaction
Sokolovski, D.; Akhmatskaya, E.; EcheverriaArrondo, C.; de Fazio, D. (20151231)Statetostate 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 resonancerelated phenomena in chemical reactions
Sokolovski, D.; Akhmatskaya, E. (20141231)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 nontrivial task of extracting detailed information ... 
Constant pressure hybrid Monte Carlo simulations in GROMACS
FernándezPendás, M.; Escribano, B.; Radivojevic, T.; Akhmatskaya, E. (20141231)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 NPTGSHMC, combines ... 
Dynamic modeling of the morphology of latex particles with in situ formation of graft copolymer
Akhmatskaya, E.; Asua, J.M. (20121231)Modification of the polymerpolymer interfacial tension is a way to tailormake particle morphology of waterborne polymerpolymer 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. (20131231)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.; FernándezPendás, M.; Carrasco, J.; Akhmatskaya, E. (20170307)The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum, atomistic and mesoscales. The methods accessing these scales not only have to be effective but ... 
An even simpler understanding of quantum weak values
Sokolovski, D.; Akhmatskaya, E. (201801)We explain the properties and clarify the meaning of quantum weak values using only the basic notions of elementary quantum mechanics. 
Exploring Liion conductivity in cubic, tetragonal and mixedphase Alsubstituted Li7La3Zr2O12 using atomistic simulations and effective medium theory
Bonilla, M.R.; García Daza, F.A.; Carrasco, J.; Akhmatskaya, E. (20190815)Garnet Li7La3Zr2O12 (LLZO) is a promising solid electrolyte candidate for solidstate Liion batteries, but at room temperature it crystallizes in a poorly Liion conductive tetragonal phase. To this end, partial substitution ... 
Extracting Smatrix poles for resonances from numerical scattering data: TypeII Padé reconstruction
Sokolovski, D.; Akhmatskaya, E.; Sen, S.K. (20111231)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. (20111231)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. (20141231)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. (20131231)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. ... 
MesoGSHMC: A stochastic algorithm for mesoscale constant temperature simulations
Akhmatskaya, E.; Reich, S. (20111231)We consider the problem of timestepping/sampling for molecular and mesoscale particle dynamics. The aim of the work is to derive numerical timestepping methods that generate samples exactly from the desired target ...