Publications related to Revised self-consistent continuum solvation in electronic-structure calculations

Related publications (38)

CMOS-Compatible Antiferroelectric-Dielectric Capacitors for Multifunctional Energy Storage and Tunable Electronics

Hung-Wei Li, Mihai Adrian Ionescu, Igor Stolichnov, Niccolò Martinolli, Cyrille Masserey

This work presents a CMOS-compatible multilayer platform integrating energy storage and tunable varactor functionality within a compact system. By co-integrating antiferroelectric (AFE) and dielectric (DE) layers, the design achieves tunability up to 28%, ...

IEEE2025

Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

Nicola Marzari, Michele Kotiuga

American Physical Society (APS)2025

Simulating Interacting Quantum Systems with Near-Term Quantum Computers

Stefano Barison

In less than a century, electronic computers have become essential to everyday life and have transformed scientific research. Their use in solving scientific problems has integrated theoretical and experimental approaches, often blurring the lines between ...

EPFL2025

OpenMM–MiMiC Interface for Efficient and Flexible Multiscale Simulations

Ursula Röthlisberger, Andrea Levy, Andrej Antalik

MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new interface with OpenMM to be used as an MM client program and we demonstrate its e ...

American Chemical Society (ACS)2025

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Universal Casimir attraction between filaments at the cell scale

Anne-Florence Raphaëlle Bitbol

The electromagnetic Casimir interaction between dielectric objects immersed in salted water includes a universal contribution that is not screened by the solvent and therefore long-ranged. Here, we study the geometry of two parallel dielectric cylinders. W ...

Iop Publishing Ltd2024

Stored Energies and Q-Factor Expressed in Material Derivatives

Anja Skrivervik

Stored energies of radiating systems have generated research interest for several decades due to their relationship with Q-factor and fractional bandwidth. In this letter, material derivatives are used to provide a new interpretation of widely used stored ...

2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Positivity bounds on electromagnetic properties of media

Oliver Paul C. Janssen

We study the constraints imposed on the electromagnetic response of general media by microcausality (commutators of local fields vanish outside the light cone) and positivity of the imaginary parts (the medium can only absorb energy from the external field ...

Springer Nature2024

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Nicola Marzari, Marnik Bercx, Carl Simon Adorf, Elena Gazzarrini

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Nature Portfolio2024

Pyroelectricity in poled all-organic polar polynorbornene/polydimethylsiloxane-based stretchable electrets

Frank Nüesch, Francis Owusu

Pyroelectricity in a recently developed all-organic composite electret with a polar polynorbornene-based filler and polydimethylsiloxane (PDMS) matrix has been studied with the help of thermal and dielectric techniques. Measurement of the pyroelectric p co ...

Royal Society of Chemistry2024

Highly dispersed nanomaterials in polymer matrix via aerosol-jet-based multi-material 3D printing

Michael James Henry Smith

Polymer-based nanocomposites emerged in the 1960s as a groundbreaking approach to advanced materials. By incorporating robust, durable, and multifunctional nanomaterials into a polymer matrix, the performance of nanocomposites has significantly surpassed t ...

Elsevier2024

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Lorenzo Monacelli, Ji Dai

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Amer Physical Soc2024

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Giulia Tagliabue, Alan Richard Bowman, Fateme Kiani Shahvandi, Theodoros Tsoulos

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Zenodo2024

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Sakthi Priya Amirtharaj

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

EPFL2024

Elastomers Based on Polynorbornene with Polar Polysiloxane Brushes for Soft Transducer Applications

Frank Nüesch, Yeerlan Adeli

Elastomers based on cross-linked bottlebrush polymers combine an extreme softness at low strains with a strain-stiffening effect, which makes them attractive as active components in dielectric elastomer actuators (DEA). Their main disadvantage concerns the ...

Wiley-VHCA AG2024