A5046513205- Machine Learning in Materials Science
- Advanced Chemical Physics Studies
- Catalysis and Oxidation Reactions
- Hearing Loss and Rehabilitation
- Quantum, superfluid, helium dynamics
- Quantum Electrodynamics and Casimir Effect
- Spectroscopy and Quantum Chemical Studies
- Meningioma and schwannoma management
- Ear Surgery and Otitis Media
- Advanced Thermodynamics and Statistical Mechanics
- Electron and X-Ray Spectroscopy Techniques
- Cold Atom Physics and Bose-Einstein Condensates
- Facial Nerve Paralysis Treatment and Research
- Thermal Radiation and Cooling Technologies
- Quantum and electron transport phenomena
- Mechanical and Optical Resonators
- Head and Neck Surgical Oncology
- Ultrasound Imaging and Elastography
- X-ray Diffraction in Crystallography
- High-pressure geophysics and materials
- Retinal and Macular Surgery
- Metal-Organic Frameworks: Synthesis and Applications
- Molecular Junctions and Nanostructures
- Graphene research and applications
- Catalytic Processes in Materials Science
Microsoft Research (India)
2025
University of Bern
2018-2024
Freie Universität Berlin
2020-2023
Microsoft (Germany)
2023
Microsoft Research (United Kingdom)
2022
University of Luxembourg
2016-2021
Technische Universität Berlin
2020-2021
Fritz Haber Institute of the Max Planck Society
2016-2018
Centre for Biomedical Engineering and Physics
2018
Nanjing University of Aeronautics and Astronautics
2016
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various approximating density functional theory (DFT), such as the based tight binding (DFTB) extended method, it enables simulations of large systems long timescales with reasonable accuracy while being considerably faster typical than respective ab initio methods. Based on DFTB framework, additionally offers...
PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well accelerates the development new methodology complex computational workflows. This paper explains design philosophy behind enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using environment. We then summarize capabilities for molecular solid-state simulations. Finally,...
Abstract In recent years, we have been witnessing a paradigm shift in computational materials science. fact, traditional methods, mostly developed the second half of XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, often more accurate approaches. The new approaches, that collectively label machine learning, their origins fields informatics artificial intelligence, but making rapid inroads all other branches With this mind, Roadmap...
Noncovalent van der Waals (vdW) interactions are responsible for a wide range of phenomena in matter. Popular density-functional methods that treat vdW use disparate physical models these intricate forces, and as result the applicability is often restricted to subset relevant molecules materials. Aiming towards general-purpose density functional model interactions, here we unify two complementary approaches: nonlocal functionals polarization interatomic many-body interactions. The developed...
To demonstrate the feasibility of robotic middle ear access in a clinical setting, nine adult patients with severe-to-profound hearing loss indicated for cochlear implantation were included this trial. A keyhole tunnel to tympanic cavity and targeting round window was planned based on preoperatively acquired computed tomography image data robotically drilled level facial recess. Intraoperative imaging performed confirm sufficient distance drilling trajectory relevant anatomy. Robotic...
Obtaining accurate ground and low-lying excited states of electronic systems is crucial in a multitude important applications. One ab initio method for solving the Schrödinger equation that scales favorably large variational quantum Monte Carlo (QMC). The recently introduced deep QMC approach uses ansatzes represented by neural networks generates nearly exact ground-state solutions molecules containing up to few dozen electrons, with potential scale much larger where other highly methods are...
Variational ab initio methods in quantum chemistry stand out among other providing direct access to the wave function. This allows, principle, straightforward extraction of any observable interest, besides energy, but, practice, this is often technically difficult and computationally impractical. Here, we consider electron density as a central introduce novel method obtain accurate densities from real-space many-electron functions by representing with neural network that captures known...
Non-covalent π-π interactions are central to chemical and biological processes, yet the full understanding of their origin that would unite simplicity empirical approaches with accuracy quantum calculations is still missing. Here we employ a quantum-mechanical Hamiltonian model for van der Waals interactions, demonstrate intermolecular electron correlation in large supramolecular complexes at equilibrium distances appropriately described by collective charge fluctuations. We visualize these...
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...
Computing accurate yet efficient approximations to the solutions of electronic Schrödinger equation has been a paramount challenge computational chemistry for decades. Quantum Monte Carlo methods are promising avenue development as their core algorithm exhibits number favorable properties: it is highly parallel and scales favorably with considered system size, an accuracy that limited only by choice wave function Ansatz. The recently introduced machine-learned parametrizations quantum...
Mutual Coulomb interactions between electrons lead to a plethora of interesting physical and chemical effects, especially if those involve many fluctuating over large spatial scales. Here, we identify study in detail the interaction dipolar quantum fluctuations context van der Waals complexes materials. Up now, arising from modification electron density due was considered be vanishingly small. We demonstrate that supramolecular systems for molecules embedded nanostructures, such...
Short-range correlations in motion of electrons matter are captured well by semilocal exchange-correlation (XC) functionals density functional theory (DFT), but long-range neglected such models and must be treated van der Waals (vdW) dispersion methods. Whereas the effective range distances at which fluctuations correlated is usually explicit vdW models, complementary can observed only implicitly, requiring an introduction empirical damping functions to couple nonlocal contributions XC...
An anisotropic interlayer force field that describes the interactions in molybdenum disulfide (MoS
Variational quantum Monte Carlo (QMC) is an ab initio method for solving the electronic Schrödinger equation that exact in principle, but limited by flexibility of available Ansätze practice. The recently introduced deep QMC approach, specifically two deep-neural-network PauliNet and FermiNet, allows variational to reach accuracy diffusion QMC, little understood about convergence behavior such Ansätze. Here, we analyze how approaches fixed-node limit with increasing network size. First,...
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced exact calculation non-interacting kinetic energy electrons using an auxiliary mean-field system. However, full power DFT will not be unleashed until relationship between electron is found. Various attempts have been made approximate this functional, similar exchange–correlation with much less due larger contribution more non-local nature. In work, we propose a new efficient...
We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density functional theory in the former, with continuum descriptions strongly shape-dependent electromagnetic fields latter, thus capturing many-body multiple scattering effects to all orders. Such a is especially important when considering vdW at mesoscopic scales, i.e....
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree functionality exist across number electronic structure codes, which both limits the current users those codes complicates dissemination new variants MBD. Here, we develop document libMBD, library implementation that functionally complete, efficient, easy integrate any...
A system-specific but very accurate density functional theory (DFT) correction scheme is proposed for precise calculations of adsorbent–adsorbate interactions by combining the non-empirical van der Waals (vdW-DF) method and empirical DFT/CC to reach accuracy coupled clusters with single, double perturbative triple excitations (CCSD(T)). The new approach applied small molecules (CH4, CO2, H2, H2O, N2) interacting silica surfaces purely siliceous microporous solids. vdW-DF/CC results a...
Stimuli-responsive metal-organic frameworks (MOFs) and other framework materials exhibit a broad variety of useful properties, which mainly stem from an interplay strong covalent bonds within the organic linkers with presumably weak van der Waals (vdW) interactions determine overall packing constituents. Using Ag3Co(CN)6 as fundamental test case—a system colossal positive negative thermal expansion [A. L. Goodwin et al., Science 319, 794 (2008)]—we demonstrate that its structure, stability,...