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DFT plus U-type functional derived to explicitly address the flat plane condition

Publications associées (32)

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Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Type-Preserving Compilation of Class-Based Languages

Guillaume André Fradji Martres

The Dependent Object Type (DOT) calculus was designed to put Scala on a sound basis, but while DOT relies on structural subtyping, Scala is a fundamentally class-based language. This impedance mismatch means that a proof of DOT soundness by itself is ...

EPFL2023

A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

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

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

Washington2023

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Rubén Laplaza Solanas, Frédéric Célerse, Veronika Juraskova

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

A case for DOT: Theoretical Foundations for Objects with Pattern Matching and GADT-Style Reasoning

Yichen Xu, Lionel Emile Vincent Parreaux, Aleksander Slawomir Boruch-Gruszecki

Many programming languages in the OO tradition now support pattern matching in some form. Historical examples include Scala and Ceylon, with the more recent additions of Java, Kotlin, TypeScript, and Flow. But pattern matching on generic class hierarchies ...

New York2022

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

We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...

2020

Deterministic and Statistical Approaches to Quantum Chemistry

Alberto Fabrizio

The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...

EPFL2020

The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

EPFL2018