A Caveat on SCC-DFTB and Non-covalent Interactions Involving Sulfur Atoms

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Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Miki Bonacci, Junfeng Qiao, Andrea Ferretti

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

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

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials

Nicola Marzari, Luca Binci

The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...

Amer Physical Soc2023

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

Laura Grigori

We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

Academic Press Inc Elsevier Science2023

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Ulrich Aschauer, Christian Wäckerlin, Xing Wang, Mehdi Heydari

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

Amer Chemical Soc2023

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Francesco Aquilante

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments sp ...

Washington2023

The convexity condition of density-functional theory

Edward Baxter Linscott

It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2E(v)[N-0]

Aip Publishing2023

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

Oleg Boyarkine, Andrei Zviagin

Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(H2O)( ...

2023

Multiphysics model for assessing photoelectrochemical phenomena under concentrated irradiation

Sophia Haussener, Isaac Thomas Holmes-Gentle, Franky Esteban Bedoya Lora

A multiphysics model was developed for a photoelectrochemical (PEC) cell at the device level to simulate water splitting operating under concentrated irradiation (between 50 to 600 kW m−2). The 2D model couples charge, heat, mass, photon, and momentum tran ...

2023

Self-Interaction and Polarons in Density Functional Theory

Stefano Falletta

The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

EPFL2023

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