Publications related to Computation of Large Invariant Subspaces Using Polynomial Filtered Lanczos Iterations with Applications in Density Functional Theory

Related publications (29)

A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

Andrea Cavalli, Sara Bonella, Taylor James Baird

Speed and efficiency of codes for atomistic simulations can be improved through refactoring and tailoring for GPU architectures. This activity, however, comes with associated, often overlooked, costs, namely a reduced readability and flexibility upon optim ...

SAGE PUBLICATIONS LTD2025

Tuning Electronic and Optical Properties of 2D/3D Interfaces of Hybrid Perovskites through Interfacial Charge Transfer: Prediction of Higher-Efficiency Interface Solar Cells Using Hybrid-DFT Methods

Mohammad Khaja Nazeeruddin

The 2D/3D or 2D/quasi-2D composite mixed-dimensional construction of hybrid perovskite interfaces is gaining increasing attention due to their enhanced stability toward degradation without compromising the corresponding solar cell efficiency. Much of this ...

AMER CHEMICAL SOC2025

Well-Defined Ti Surface Sites in Ziegler-Natta Pre-Catalysts from 47/49Ti Solid-State Nuclear Magnetic Resonance Spectroscopy

Pierrick Berruyer

Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...

Amer Chemical Soc2024

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

On-Surface Synthesis of Edge-Extended Zigzag Graphene Nanoribbons

Kristjan Eimre

Graphene nanoribbons (GNRs) have gained significant attention in nanoelectronics due to their potential for precise tuning of electronic properties through variations in edge structure and ribbon width. However, the synthesis of GNRs with highly sought-aft ...

Wiley-V C H Verlag Gmbh2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Bismuthene as a versatile photocatalyst operating under variable conditions for the photoredox C-H bond functionalization

Ursula Röthlisberger, Murat Kiliç

Recently, layered two-dimensional (2D) semiconductor materials composed of group 15 elements (pnictogens) are demonstrated as efficient photocatalysts in various applications. However, only little attention is given to the investigation of their catalytic ...

ELSEVIER2022

Neural Network Potentials for Age Hardening Aluminum Alloys

Daniel John Gilles Marchand

High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, particularly during ...

EPFL2022

Invariance principles in the theory and computation of transport coefficients

Federico Grasselli

In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transpo ...

2021

Self-consistent DFT

Nicola Marzari, Iurii Timrov, Matteo Cococcioni

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

Design of auxiliary systems for spectroscopy

Igor Reshetnyak, Marco Vanzini

The Kohn-Sham system is the prototypical example of an auxiliary system that targets, in principle exactly, an observable like the electronic density without the need to calculate the complicated many-body wavefunction. Although the Kohn-Sham system does n ...

ROYAL SOC CHEMISTRY2020

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Anne-Clémence Corminboeuf, Alberto Fabrizio, Riccardo Petraglia

The pursuit of an increasingly accurate description of intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has motivated the construction of numerous benchmark databases over the past two decades. By far, the la ...

AMER CHEMICAL SOC2020

Unveiling the electronic transformations in the semi-metallic correlated-electron transitional oxide Mo8O23

Marco Grioni, Gianmarco Gatti

Mo8O23 is a low-dimensional chemically robust transition metal oxide coming from a prospective family of functional materials, MoO3-x, ranging from a wide gap insulator (x = 0) to a metal (x = 1). The large number of stoichometric compounds with intermedia ...

Nature Research2019

Site Selective Detection of Methane Dissociation on Stepped Pt Surfaces

Rainer Beck, Ana Gutiérrez González

We report a combined experimental and theoretical study comparing methane dissociation on three di erent platinum surfaces Pt(111), Pt(211), and Pt(110)-(1 × 2). Re ection absorption infrared spectroscopy (RAIRS) was used to detect chemisorbed methyl speci ...

2019

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh

We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs. Fast data exchange between programs is achieved through th ...

AMER CHEMICAL SOC2019

Intrinsic Origin of Superior Catalytic Properties of Tungsten-based Catalysts in Dye-sensitized Solar Cells

Ulf Anders Hagfeldt, Xiao Zhou

To clarify the intrinsic factor of the superior catalytic activity of tungsten (W)-based catalysts in DSSCs, W-based compounds, including W18O49, W2N, WC, and WO3, were prepared as CEs and tested in I-/I-3(-) redox shuttle. A systematic investigation of th ...

Elsevier2017

Electronic Levels of Excess Electrons in Liquid Water

Alfredo Pasquarello, Francesco Ambrosio, Giacomo Francesco Leonardo Miceli

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

Amer Chemical Soc2017

Self-compensation due to point defects in Mg-doped GaN

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the nitrogen vacancy and of several Mg-related defects. The entropic contribution ...

Amer Physical Soc2016

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold

The application of local control theory combined with nonadiabatic ab initio molecular dynamics to study the photoinduced intramolecular proton transfer reaction in 4-hydroxyacridine was investigated. All calculations were performed within the framework of ...

2015

Surface morphology of MnSi thin films grown on Si(111)

Klaus Kern

The surface morphology of MnSi thin films grown on Si(111)-7 x 7 substrates was investigated by systematically changing the amount of deposited Mn. A new 3 x 3 surface reconstruction was found at the very initial growth stages, whose atomic configuration w ...

Elsevier Science Bv2013