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HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

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Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Nicola Marzari, Iurii Timrov, Ulrich Aschauer, Matteo Cococcioni

We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally ...

AMER PHYSICAL SOC2019

We address the question of how interacting active systems in a nonequilibrium steady state respond to an external perturbation. We establish an extended fluctuation-dissipation theorem for active Brownian particles (ABP), which highlights the role played b ...

2019

Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations

Quansheng Wu

Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we extend ...

AMER PHYSICAL SOC2018

The layered transition metal dichalcogenides which show an inherent tendency towards charge density wave order are traditionally considered to realize rather two-dimensional electronic systems. However, recent theoretical and experimental results suggest t ...

2018

We present a new method to model spin-wave excitations in magnetic solids, based on the Liouville-Lanczos approach to time-dependent density functional perturbation theory. This method avoids computationally expensive sums over empty states and naturally d ...

SPRINGER2018

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Nicola Marzari, Iurii Timrov, Nicola Colonna, Matteo Cococcioni, Oliviero Andreussi, Ngoc Linh Nguyen, Lorenzo Paulatto, Andrea Floris, Riccardo Sabatini, Giorgia Fugallo, Emine Küçükbenli, Roberto Car, Andrea Ferretti

QUANTUM ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body per ...

Iop Publishing Ltd2017

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We report detailed neutron scattering studies on Ba2Cu3O4Cl2. The compound consists of two interpenetrating sublattices of Cu, labeled as Cu-A and Cu-B, each of which forms a square-lattice Heisenberg antiferromagnet. The two sublattices order at different ...

Amer Physical Soc2017

We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, t ...

Amer Chemical Soc2016

Mapeando la informalidad una experiencia participativa en Sao Paulo, Brasil / Mapping informality: a participative experience in Sao Paulo, Brazil

Vitor Pessoa Colombo

For some decades already, emerging countries have faced the complex reality of fast growing metropolitan areas, and local governments have showed little success in keeping track of the rapid changes that happen in their own territories. Consequently, all a ...

2016

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

Nicola Marzari, Iurii Timrov, Oliviero Andreussi

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model ...

Amer Inst Physics2015