Publications related to Multiscale quantum/atomistic coupling using constrained density functional theory

Related publications (43)

A dephasing sweet spot with enhanced dipolar coupling

Two-level systems (TLSs) are the basic units of quantum computers but face a trade-off between operation speed and coherence due to shared coupling paths. Here, we investigate a TLS given by a singlet-triplet (ST+) transition. We identify a magnetic-field ...

2025

2D Metalorganic Ferromagnets

Diego Radillo Ochoa, Céline Hensky, Christian Wäckerlin, Quy Hien Le

Low-dimensional materials exhibiting stable magnetic ordering are interesting from a fundamental point of view as well as for future application in information technologies. Metalorganic magnets, created by linking metal atoms with specific organic molecul ...

WILEY2025

A high bandwidth and high transmission STM bias line for ESR and quantum stochastic resonance measurements at 0.4 K

Harald Brune, François Patthey, Shixuan Shan, Johannes Schwenk, Clément Marie Soulard

We present a scanning tunneling microscope operating in a 3He cryostat at a base temperature of 0.4 K, suitable for electron spin resonance (ESR) [S. Baumann, W. Paul, T. Choi, C. P. Lutz, A. Ardavan, and A. J. Heinrich, Science 350, 417 (2015)], quantum s ...

2025

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

Nicola Marzari, Michele Kotiuga

American Physical Society (APS)2025

Classical density functional theory as a fast and accurate method for adsorption property prediction of porous materials

Elias Moubarak

Physical adsorption is crucial in many industrial processes, prompting researchers to develop new materials for energy-efficient processes. Porous adsorbents are particularly promising due to their design flexibility, and computational screening has accele ...

2025

Magnetic structure and magnetoelectric properties of the spin-flop phase in LiFePO4

Paola Caterina Forino, Ellen Fogh, Sofie Janas

We investigate the magnetic structure and magnetoelectric(ME) effect in the high -field phase of the antiferromagnet LiFePO 4 above the critical field of 31 T. A neutron diffraction study in pulsed magnetic fields reveals the propagation vector to be q = 0 ...

Amer Physical Soc2024

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

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

Electrical detection of interfacial exchange field at the (ferromagnetic insulator) | (normal metal) interface using spin-dependent scattering

Mingran Xu

The spin-orbit field and interfacial exchange field (IEF) are two major interface phenomena, and the detection and manipulation of these fields can enable a variety of nanoscale spintronics devices. Optimizing the IEF, which governs the spin-dependent scat ...

2025

Room-Temperature Quantum Optomechanics and Free-Electron Quantum Optics

Guanhao Huang

Quantum optics studies how photons interact with other forms of matter, the understanding of which was crucial for the development of quantum mechanics as a whole. Starting from the photoelectric effect, the quantum property of light has led to the develop ...

EPFL2024

Spatial quantum-interference landscapes of multi-site-controlled quantum dots coupled to extended photonic cavity modes

Elyahou Kapon, Alok Rudra, Benjamin Dwir, Alessio Massimiliano Davide Miranda

A compact platform to integrate emitters in a cavity-like support is to embed quantum dots (QDs) in a photonic crystal (PhC) structure, making them promising candidates for integrated quantum photonic circuits. The emission properties of QDs can be modifie ...

2025

Modeling and optimization of PCB coils for inductive power transfer systems

Xiaotong Du

The auxiliary power supply for medium voltage converters requires high insulation capability between the source and the load. Inductive power transfer technology, with an air gap between the primary and secondary coil, offers such high insulation capabilit ...

EPFL2024

Electron Spin Qubit Architectures on Fully Depleted Silicon-On-Insulator Substrates for Scalable Quantum Computing

Fabio Bersano

Quantum computing is expected to complement classical von-Neumann architectures in solving problems beyond the reach of conventional digital machines. This new model of computation leverages the rich complexity of many-body quantum systems to perform compu ...

EPFL2025

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Roya Moghaddasi Fereidani

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Chiral Anomaly and Dynamos from Inhomogeneous Chemical Potential Fluctuations

Salim Bennouna

In the standard model of particle physics, the chiral anomaly can occur in relativistic plasmas and plays a role in the early Universe, protoneutron stars, heavy-ion collisions, and quantum materials. It gives rise to a magnetic instability if the number d ...

Amer Physical Soc2024

Shedding light on the MRI-driven dynamo in a stratified shearing box

Abhijit Bhausaheb Bendre

We study the magneto-rotational instability (MRI) dynamo in a geometrically thin disc (H/R < 1) using stratified zero net (vertical) flux shearing box simulations. We find that mean fields and electromotive forces (EMFs) oscillate with a primary frequency ...

2024

Photoinduced Second-Order Nonlinearities in Centrosymmetric Media

Ozan Yakar

The interaction of light and matter enables nonlinear frequency conversion and the creation of coherent currents. The optical control of electric currents is of fundamental relevance and prominent research focus in the last decades. These photocurrents ena ...

EPFL2024

Re-design of EU DEMO with a low aspect ratio

Xabier Sarasola Martin

The design point that had been chosen for EU DEMO in 2016 is reviewed here and a modification is proposed with a lower aspect ratio. Previously the same aspect ratio, A, was chosen for EU DEMO as in major tokamak experiments including ITER (A = 3.1), and, ...

Elsevier2024

The effect of pressure-anisotropy-driven kinetic instabilities on magnetic field amplification in galaxy clusters

Salim Bennouna, Yoan Rappaz

Context. The intracluster medium (ICM) is the low-density diffuse gas that fills the space between galaxies within galaxy clusters. It is primarily composed of magnetized plasma, which reaches virial temperatures of up to 10(8) K, probably due to mergers o ...

Edp Sciences S A2024

Instabilities in Elastic and Magneto-Elastic Beams and Shells: from Shell Buckling to the Design of a Programmable Braille Reader

Arefeh Abbasi

In this thesis, we conduct a comprehensive investigation into structural instabilities of both elastic and magneto-elastic beams and shells, resulting in a creative proposal to design a programmable braille reader. Methodologically, we combine numerical si ...

EPFL2024