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Related publications (31)

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Many-body perturbation theory calculations using the yambo code

Antimo Marrazzo, Gianluca Prandini

yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory c ...

2019

Out-of-equilibrium dynamical equations of infinite-dimensional particle systems I. The isotropic case

Elisabeth Agoritsas

We consider the Langevin dynamics of a many-body system of interacting particles in d dimensions, in a very general setting suitable to model several out-of-equilibrium situations, such as liquid and glass rheology, active self-propelled particles, and gla ...

2019

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Marzari, Nicola Colonna, Ngoc Linh Nguyen

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

AMER CHEMICAL SOC2019

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

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

Christoph Leopold Talirz

For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the pre ...

AMER PHYSICAL SOC2019

Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW

Nicola Marzari, Nicola Colonna, Paolo Umari

The Bethe Salpeter equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron hole interactions. As input, BSE calculations require single-particle states, quasiparticle energy levels, and t ...

AMER CHEMICAL SOC2019

Phonon origin and lattice evolution in charge density wave states

Helmuth Berger

Metallic transition metal dichalcogenides, such as tantalum diselenide (TaSe2), display quantum correlated phenomena of superconductivity and charge density waves (CDWs) at low temperatures. Here, the photophysics of 2H-TaSe2 during CDW transitions is reve ...

AMER PHYSICAL SOC2019

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

Michele Ceriotti, Giulio Imbalzano

The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase in computer power accompanied by advances in correlated electronic structur ...

2018

Phonon-Driven Selective Modulation of Exciton Oscillator Strengths in Anatase TiO2Nanoparticles

Majed Chergui, Enrico Pomarico, Edoardo Baldini, Thomas Charles Henry Rossi, Malte Oppermann, Gerald Auböck, Tania Palmieri

The way nuclear motion affects electronic responses has become a very hot topic in materials science. Coherent acoustic phonons can dynamically modify optical, magnetic, and mechanical properties at ultrasonic frequencies, with promising applications as se ...

American Chemical Society (ACS)2018

Electronic Phase Separation and Dramatic Inverse Band Renormalization in the Mixed-Valence Cuprate LiCu2O2

Helmuth Berger, Arnaud Magrez, Marco Grioni, Philippe Bugnon, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti

We measured, by angle-resolved photoemission spectroscopy, the electronic structure of LiCu2O2, a mixed-valence cuprate where planes of Cu(I) (3d(10)) ions are sandwiched between layers containing one-dimensional edge-sharing Cu(II) (3d(9)) chains. We find ...

Amer Physical Soc2017

Nonadiabatic effects in electronic and nuclear dynamics

Ursula Röthlisberger, Majed Chergui, Jiri Vanicek, Martin Peter Bircher, Tomas Zimmermann, Elisa Liberatore, Aurélien Kevin Fabrice Patoz, Nicholas John Browning

Due to their very nature, ultrafast phenomena are often accompanied by the occurrence of nonadiabatic effects. From a theoretical perspective, the treatment of nonadiabatic processes makes it necessary to go beyond the (quasi) static picture provided by th ...

2017