A5017898576- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Quantum many-body systems
- Semiconductor Quantum Structures and Devices
- Physics of Superconductivity and Magnetism
- Computational Physics and Python Applications
- Quantum and electron transport phenomena
- Machine Learning in Materials Science
- Protein Structure and Dynamics
- Advanced NMR Techniques and Applications
- Quantum optics and atomic interactions
- Molecular Junctions and Nanostructures
- Computational Drug Discovery Methods
- Mechanical and Optical Resonators
- Advanced Mathematical Modeling in Engineering
- Mass Spectrometry Techniques and Applications
- Model Reduction and Neural Networks
- Near-Field Optical Microscopy
- Heusler alloys: electronic and magnetic properties
- Advanced Physical and Chemical Molecular Interactions
- Advanced Condensed Matter Physics
- Simulation Techniques and Applications
- Synthesis and characterization of novel inorganic/organometallic compounds
- X-ray Spectroscopy and Fluorescence Analysis
- Inorganic Fluorides and Related Compounds
École Polytechnique Fédérale de Lausanne
2023-2024
RWTH Aachen University
2021-2023
Heidelberg University
2013-2021
CERMICS
2020-2021
École nationale des ponts et chaussées
2020-2021
Material Physics Center
2020
Institut des Sciences du Calcul et des Données
2020
Institut national de recherche en informatique et en automatique
2020
Sorbonne Université
2020
Université Paris 1 Panthéon-Sorbonne
2020
This article summarizes technical advances contained in the fifth major release of Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library exchange-correlation functionals, along with a suite correlated many-body methods, continues to be hallmark software. The methods include novel variants both coupled-cluster and configuration-interaction approaches based on algebraic diagrammatic construction variational reduced density-matrix methods. Methods...
For the calculation of core-excited states probed through X-ray absorption spectroscopy, core-valence separation (CVS) scheme has become a vital tool. This approach allows to target such with high specificity, albeit introducing an error. We report implementation post-processing step for CVS excitations obtained within algebraic-diagrammatic construction polarisation propagator (ADC), which removes this Based on we provide detailed analysis scheme, identifying its accuracy be dominated by...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality composability than could be achieved a single program. The Quantum Chemistry Common Driver Databases (QCDB) project provides such capability through an application programming interface (API) facilitates interoperability across multiple quantum chemistry software packages. In tandem Molecular...
Abstract The Gator program has been developed for computational spectroscopy and calculations of molecular properties using real complex propagators at the correlated level wave function theory. Currently, focus lies on methods based algebraic diagrammatic construction (ADC) scheme up to third order perturbation An auxiliary Fock matrix‐driven implementation second‐order ADC method excitation energies realized with an underlying hybrid MPI/OpenMP parallelization suitable execution in...
Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In particular, we consider sets constructed from coupled-cluster (CC) density functional theory (DFT) data. report surrogates can at CC-level accuracy with reduction cost over an order of magnitude. Of note, our approach allows the set include DFT generated...
We present a variant of the algebraic diagrammatic construction (ADC) scheme by combining ADC with polarizable embedding (PE) model. The presented PE-ADC method is implemented through second and third order designed aim performing accurate calculations excited states in large molecular systems. Accuracy large-scale applicability are demonstrated three case studies, we further analyze importance both state-specific linear-response-type corrections to excitation energies presence environment....
Abstract ADC‐connect ( adcc ) is a hybrid python / C++ module for performing excited state calculations based on the algebraic‐diagrammatic construction scheme polarization propagator (ADC). Key design goal to restrict this single purpose and facilitate connection external packages, example, obtaining Hartree–Fock references, plotting spectra, or modeling solvents. Interfaces four self‐consistent field codes have already been implemented, namely pyscf , psi4 molsturm veloxchem . The...
Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In particular, we consider sets constructed from coupled-cluster (CC) density functional theory (DFT) data. report surrogates can at CC-level accuracy with reduction cost over an order of magnitude. Of note, our approach allows the set include DFT generated...
We present a methodology to investigate phase diagrams of quantum models based on the principle reduced basis method (RBM). The RBM is built from few ground-state snapshots, i.e., lowest eigenvectors full system Hamiltonian computed at well-chosen points in parameter space interest. put forward greedy strategy assemble such small-dimensional basis, select where spend numerical effort needed for snapshots. Once assembled, physical observables required mapping out diagram (e.g., structure...
The dynamics of optically generated carriers interacting with longitudinal optical phonons in spatially inhomogeneous systems is analyzed on a quantum kinetic level. A microscopic density-matrix theory formulated accounting for arbitrary spatial inhomogeneities the semiconductor structure and excitation conditions. physical origin various contributions entering dynamical equations discussed. applied to wave packet locally wire. We study features due interaction expansion process both...
Polarizable continuum solvation models are popular in both, quantum chemistry and biophysics, though typically with different requirements for the numerical methods. However, recent trend of multiscale modeling can be expected to blur field-specific differences. In this regard, methods based on domain decomposition (dd) have been demonstrated sufficiently flexible applied all across these levels theory while remaining systematically accurate efficient. contribution, we present ddX, an...
Abstract Polarizable continuum solvation models are popular in both, quantum chemistry and biophysics, though typically with different requirements for the numerical methods. However, recent trend of multiscale modeling can be expected to blur field‐specific differences. In this regard, methods based on domain decomposition (dd) have been demonstrated sufficiently flexible applied all across these levels theory while remaining systematically accurate efficient. contribution, we present ddX ,...
We propose a new preconditioner based on the local density of states for computing self-consistent problem in Kohn-Sham functional theory. This is inexpensive and able to cure long-range charge sloshing known hamper convergence large, inhomogeneous systems such as clusters surfaces. It parameter-free physically motivated approximation independent-particle susceptibility operator, appropriate both metals insulators. can be extended semiconductors by using macroscopic electronic dielectric...
Within the reduced basis methods approach, an effective low-dimensional subspace of a quantum many-body Hilbert space is constructed in order to investigate, e.g., ground-state phase diagram. The this built from solutions snapshots, i.e., ground states corresponding particular and well-chosen parameter values. Here, we show how greedy strategy assemble thus select points can be implemented based on matrix-product-state calculations. Once has been obtained, observables required for...
The first discussion of basis sets consisting exponentially decaying Coulomb Sturmian functions for modelling electronic structures is presented. proposed set construction selects using separate upper limits to their principle, angular momentum and magnetic quantum numbers. Their common exponent taken as a fourth parameter. convergence properties such are investigated second third row atoms at the Hartree-Fock level. Thereby important relations between values parameters physical structure...
We present the design of a flexible quantum-chemical method development framework, which supports employing any type basis function. This has been implemented in light-weight program package molsturm, yielding basis-function-independent self-consistent field scheme. Versatile interfaces, making use open standards like python, mediate integration molsturm with existing third-party packages. In this way, both rapid extension set methods for electronic structure calculations as well adding new...
We address the problem of bounding rigorously errors in numerical solution Kohn-Sham equations due to (i) finiteness basis set, (ii) convergence thresholds iterative procedures, (iii) propagation rounding floating-point arithmetic. In this contribution, we compute fully-guaranteed bounds on non-self-consistent pseudopotential approximation a plane-wave set. demonstrate our methodology by providing band structure diagrams silicon annotated with error bars indicating combined error.
Grégoire David opened discussion of the paper by Johannes Neugebauer: In your and presentation, you say Broken-Symmetry determinant is a superposition singlet triplet with equal contributions, we have an expected 〈S2〉 = 1. my opinion, it not true sin
The carrier generation and relaxation dynamics in a quantum wire the presence of constant electric field along direction is studied kinetic model based on density matrix approach. Besides energy-nonconserving transitions at short times, intracollsional effect included both for carrier–light carrier–phonon interaction. We show that field-assisted leads to shifts peaks distribution function generated carriers phonon replicas due influence mechanical interference process.