Publication

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

Graph Chat

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

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

Chat with Graph Search

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

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

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

On-Surface Synthesis of Edge-Extended Zigzag Graphene Nanoribbons

Murunskite - a new class of functional material

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

Neural Network Potentials for Age Hardening Aluminum Alloys

Invariance principles in the theory and computation of transport coefficients

Self-consistent DFT

Design of auxiliary systems for spectroscopy

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

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

Site Selective Detection of Methane Dissociation on Stepped Pt Surfaces

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

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

Electronic Levels of Excess Electrons in Liquid Water

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

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

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

Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?