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Iurii Timrov

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Publications associées (36)

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Spin dynamics from time-dependent density functional perturbation theory

Iurii Timrov

We present a new method to model spin-wave excitations in magnetic solids, based on the Liouville-Lanczos approach to time-dependent density functional perturbation theory. This method avoids computationally expensive sums over empty states and naturally d ...

EDP Sciences, Springer2018

Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses

Iurii Timrov

In Peierls-distorted materials, photoexcitation leads to a strongly coupled transient response between structural and electronic degrees of freedom, always measured independently of each other. Here we use transient reflectivity in the extreme ultraviolet ...

AMER PHYSICAL SOC2021

Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution

Iurii Timrov

The simulation of the color optical properties of molecular dyes in liquid solution requires the calculation of time evolution of the solute absorption spectra fluctuating in the solvent at finite temperature. Time-averaged spectra can be directly evaluate ...

Amer Chemical Soc2015

Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV

Iurii Timrov

The dynamical charge-density response of bulk bismuth has been studied within time-dependent density functional perturbation theory, explicitly accounting for spin-orbit coupling. The use of the Liouville-Lanczos approach allows us to calculate electron en ...

Amer Physical Soc2017

On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3

Nicola Marzari, Iurii Timrov, Edward Baxter Linscott, Seyedeh Fatemeh Haddadi Givi

Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach for 2D magnetic materials has not been extensively explored. Here, we use PB ...

Amer Physical Soc2024

Ternary Oxides of s - and p -Block Metals for Photocatalytic Solar-to-Hydrogen Conversion

Iurii Timrov

Oxides containing metals or metalloids from the p block of the periodic table (e.g., In, Sn, Sb, Pb, and Bi) are of technological interest as transparent conductors and light absorbers for solar-energy conversion due to the tunability of their electronic c ...

2024

Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide

Nicola Marzari, Iurii Timrov, Lorenzo Monacelli

Magnetostriction results from the coupling between magnetic and elastic degrees of freedom. Though it is associated with a relatively small energy, we show that it plays an important role in determining the site of an implanted muon, so that the energetica ...

Amer Physical Soc2024

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution

Iurii Timrov

We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screening on the absorption spectra are accounted for by explicit and implicit solva ...

Amer Chemical Soc2016

Importance of intersite Hubbard interactions in beta-MnO2: A first-principles DFT plus U plus V study

Nicola Marzari, Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of pyro-lusite (beta-MnO2) using conventional and extended Hubbard-corrected density-functional theory (DFT+U and DFT+U+V). The onsite U and intersite V Hubb ...

AMER PHYSICAL SOC2021

Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen (vol 14, pg 2335, 2021)

Iurii Timrov, Matteo Cococcioni

Correction for 'Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen' by Yihuang Xiong et al., Energy Environ. Sci., 2021, 14, 2335-2348; DOI: 10.1039/D0EE02984J. ...

ROYAL SOC CHEMISTRY2022

Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

Iurii Timrov

The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos (LL) method, and equations are presented in the scalar relativistic approxim ...

AMER PHYSICAL SOC2020

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Nicola Marzari, Matteo Cococcioni, Iurii Timrov, Oliviero Andreussi, Nicola Colonna, Ngoc Linh Nguyen, Riccardo Sabatini, Giorgia Fugallo

QUANTUM ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body per ...

Iop Publishing Ltd2017

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Luca Binci, Francesco Aquilante

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

AMER PHYSICAL SOC2020

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

Nicola Marzari, Iurii Timrov, Oliviero Andreussi

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model ...

Amer Inst Physics2015

Virtual Computational Chemistry Teaching Laboratories-Hands-On at a Distance

Nicola Marzari, Giovanni Pizzi, Iurii Timrov, Christoph Leopold Talirz, Samuel Poncé, Marnik Bercx, Francisco Fernando Ramirez

The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online, necessitating adaptation to the digital platform. The biggest impact was to the practical component of the chemistry curriculum-the so-called wet lab. ...

AMER CHEMICAL SOC2021

Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials

Nicola Marzari, Iurii Timrov, Michele Kotiuga

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials LixMn2O4 and LixMn1.5Ni0.5O4 are ...

2023