Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

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Environment is assumed to play a negative role in quantum mechanics, destroying the coherence in a quantum system and, thus, randomly changing its state. However, for a quantum system that is initially in a degenerate ground state, the situation could be d ...

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

Efficient excitation of nuclei via exchange of a real or virtual photon has a fundamental importance for nuclear science and technology development. Here, we present a mechanism of nuclear excitation based on the capture of a free muon into the atomic orbi ...

Over the past decade, interatomic potentials based on machine learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure calculations, they inherit ...

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

The Schur decomposition of a square matrix A is an important intermediate step of state-of-the-art numerical algorithms for addressing eigenvalue problems, matrix functions, and matrix equations. This work is concerned with the following task: Compute a (m ...

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

This work is concerned with approximating matrix functions for banded matrices, hierarchically semiseparable matrices, and related structures. We develop a new divide-and-conquer method based on (rational) Krylov subspace methods for performing low-rank up ...

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

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Emergence of Classical Magnetic Order from Anderson Towers: Quantum Darwinism in Action

Spectral properties of extended systems from Koopmans-compliant functionals

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

Nuclear Excitation by Free Muon Capture

Beyond potentials: Integrated machine learning models for materials

Unified theory of atom-centered representations and message-passing machine-learning schemes

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Iterative refinement of Schur decompositions

Koopmans Spectral Functionals in Periodic Boundary Conditions

Single molecule fluorescence and phosphorescence studies using a scanning tunneling microscope

DIVIDE-AND-CONQUER METHODS FOR FUNCTIONS OF MATRICES WITH BANDED OR HIERARCHICAL LOW-RANK STRUCTURE\ast