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Iurii Timrov

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Publications associées (37)

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

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Nicola Marzari, Matteo Cococcioni, Iurii Timrov

The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently introduced approach based on density-fu ...

AMER PHYSICAL SOC2021

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Nicola Marzari, Matteo Cococcioni, Iurii Timrov, Andrea Floris

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...

AMER PHYSICAL SOC2020

Self-consistent DFT

Nicola Marzari, Matteo Cococcioni, Iurii Timrov

Contradictory theoretical results for oxygen vacancies in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d(0) transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time, density functional th ...

AMER PHYSICAL SOC2020

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

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

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

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

Quantum ESPRESSO toward the exascale

Roberto Car, Nicola Marzari, Iurii Timrov, Andrea Ferretti

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, ...

AMER INST PHYSICS2020

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Xinyu Zhang, Nicola Marzari, Piyush Agrawal, Matteo Cococcioni, Artur Braun, Iurii Timrov, Daniele Passerone

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...

AMER PHYSICAL SOC2020

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Ulrich Aschauer, Nicola Marzari, Matteo Cococcioni, Iurii Timrov

We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally ...

AMER PHYSICAL SOC2019

Hubbard parameters from density-functional perturbation theory

Nicola Marzari, Matteo Cococcioni, Iurii Timrov

2018

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

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Roberto Car, Nicola Marzari, Oliviero Andreussi, Emine Küçükbenli, Ngoc Linh Nguyen, Riccardo Sabatini, Giorgia Fugallo, Lorenzo Paulatto, Matteo Cococcioni, Nicola Colonna, Iurii Timrov, Andrea Floris, Andrea Ferretti

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

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

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

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

Nicola Marzari, Oliviero Andreussi, Iurii Timrov

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

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

Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory

Iurii Timrov

The Liouville-Lanczos approach to linear-response time-dependent density-functional theory is generalized so as to encompass electron energy loss and inelastic x-ray scattering spectroscopies in periodic solids. The computation of virtual orbitals and the ...

Amer Physical Soc2013

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