Publications associées à Dynamics of K<inf>2</inf>Ni<inf>2</inf>(SO<inf>4</inf>)<inf>3</inf> governed by proximity to a 3D spin liquid model

Publications associées (25)

Cooperative promotion of electroreduction of CO to n-propanol by *CO enrichment and proton regulation

The CO2/CO electroreduction reaction (CO2RR/CORR) to liquid products presents an enticing pathway to store intermittent renewable electricity. However, the selectivity for desirable high-value C3 products, such as n-propanol, remains unsatisfactory in the ...

ROYAL SOC CHEMISTRY2025

Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

Egor Rumiantsev

The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...

BMC2025

Optical Spatial Dispersion Via Wannier Interpolation

Stepan Tsirkin

We present a numerical implementation, based on Wannier interpolation, of a Kubo-Greenwood formalism for computing the spatially dispersive optical conductivity in crystals at first order in the wave vector of light. This approach is more efficient than di ...

AMER PHYSICAL SOC2025

Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime

Federico Pisani, Henrik Moodysson Rønnow, Oleg Yazyev, Ivica Zivkovic, Jian Rui Soh, Davor Tolj, Jana Pásztorová, Ravi Yadav, Oleg Malanyuk

Exotic quantum phases, arising from a complex interplay of charge, spin, lattice and orbital degrees of freedom, are of immense interest to a wide research community. A well-known example of such an entangled behavior is the Jahn-Teller effect, where the l ...

Nature Research2024

The energy landscape of magnetic materials

Nicola Marzari, Louis Maurice Ponet, Enrico Di Lucente

Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutions lead to diffe ...

2024

Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation

Giuseppe Carleo, Jannes Willy E. Nys, Gabriel Maria Pescia, Alessandro Sinibaldi

Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational challenge. Our wor ...

Nature Research2024

Electronic Excited States from Physically Constrained Machine Learning

Michele Ceriotti, Jigyasa Nigam, Divya Suman

Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or combined explicitly w ...

2024

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

Connector theory for reusing model results to determine materials properties

Marco Vanzini

The success of Density Functional Theory (DFT) is partly due to that of simple approximations, such as the Local Density Approximation (LDA), which uses results of a model, the homogeneous electron gas, to simulate exchange-correlation effects in real mate ...

NATURE PORTFOLIO2022

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

Computational studies for the description of electronic and optical properties for photocatalysis in Metal Organic Frameworks

Andres Adolfo Ortega Guerrero

Metal-organic frameworks(MOFs) are promising materials for photocatalytic applications. MOFs modular and porosity structure provides a platform to assemble photo-active and catalytic-sites building block units that can offer unique photo-physics. This feat ...

EPFL2021

SrCu2(BO3)(2) under pressure: A first-principles study

Frédéric Mila

Using density-functional theory (DFT) band-structure calculations, we study the crystal structure, lattice dynamics, and magnetic interactions in the Shastry-Sutherland magnet SrCu2(BO3)(2) under pressure, concentrating on experimentally relevant pressures ...

2020

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

Alfredo Pasquarello

We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with state-of-the-art GW ...

2020

Machine learning for metallurgy I. A neural-network potential for Al-Cu

William Curtin, Daniel John Gilles Marchand, Albert Johann Glensk, Abhinav Jain

High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, particularly during ...

2020

Ab initio thermodynamics of liquid and solid water

Michele Ceriotti, Bingqing Cheng, Edgar Albert Engel

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...

National Academy of Sciences2019

Advanced Computational Methods for NMR Crystallography

Albert Hofstetter

Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...

EPFL2019

Computing heteroclinic orbits using adjoint-based methods

Mirko Farano, Michele De Palma, Tobias Schneider

Transitional turbulence in shear flows is supported by a network of unstable exact invariant solutions of the Navier-Stokes equations. The network is interconnected by heteroclinic connections along which the turbulent trajectories evolve between invariant ...

Cambridge University Press2018

Effect of metal cation replacement on the electronic structure of metalorganic halide perovskites: Replacement of lead with alkaline-earth metals

Ulf Anders Hagfeldt, Tor Jesper Jacobsson

Organic and inorganic lead halogen perovskites, and in particular, CH3NH3PbI3, have during the last years emerged as a class of highly efficient solar cell materials. Herein we introduce metalorganic halogen perovskite materials for energy-relevant applica ...

Amer Physical Soc2016

Synthesis, structural determination, theoretical studies and catalytic activity of Mn(II) complex of N-isonicotinyl phosphoric triamide ligand

Farzaneh Fadaei Tirani, Kurt Schenk

synthesized and characterized by H-1, C-13, P-31 NMR and IR spectroscopies. The reaction of MnCl2 center dot 4H(2)O with L led to the formation of a new 3D system {MnL2Cl2}(n)center dot 34CH(3)OH (C-1). X-ray crystallographic data revealed that the ligand ...

Elsevier Science Sa2015

Computational studies for the characterization and design of dye sensitized solar cells (DSSCs) with improved efficiencies

Negar Ashari Astani

During millions of years of evolution, all creatures have found their ways of harvesting, storing and utilizing the energy coming from the sun. Plants use photosynthesis to convert carbon dioxide to glucose. With a low efficiency of only 3%, plants still c ...

EPFL2015