Publications associées à Corrélation électronique

Exact diagonalization study of the Hubbard-parametrized four-spin ring exchange model on a square lattice

Henrik Moodysson Rønnow, Noore Elahi Shaik, Sofie Janas

We have used exact numerical diagonalization to study the excitation spectrum and the dynamic spin correlations in the s = 1/2 next-next-nearest-neighbor Heisenberg antiferromagnet on the square lattice, with additional four-spin ring exchange from higher- ...

AMER PHYSICAL SOC2019

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fr ...

2019

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Ursula Röthlisberger, Martin Peter Bircher, Pablo Lopez Tarifa

The Minnesota family of exchange-correlation (xc) functionals are among the most popular, accurate, and abundantly used functionals available to date. However, their use in plane-wave based first-principles MD has been limited by their sparse availability. ...

2019

Elementary excitation in the spin-stripe phase in quantum chains

Helmuth Berger, Jonathan White

Elementary excitations in condensed matter capture the complex many-body dynamics of interacting basic entities in a simple quasiparticle picture. In magnetic systems the most established quasiparticles are magnons, collective excitations that reside in or ...

Springer2019

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Jógvan Magnus Olsen, Pablo Jonas Baudin

The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS ...

AMER INST PHYSICS2019

Large effect of metal substrate on magnetic anisotropy of Co on hexagonal boron nitride

Harald Brune, Stefano Rusponi, Christian Wäckerlin, Jan Gui-Hyon Dreiser, Fabio Donati, Aparajita Singha, Romana Baltic

We combine x-ray absorption spectroscopy (XAS), x-raymagnetic circular dichroism (XMCD) and x-ray magnetic linear dichroism (XMLD) data with first principles density functional theory (DFT) calculations and amultiorbital many-body Hamiltonian approach to u ...

IOP PUBLISHING LTD2019

Tomonaga-Luttinger Liquid Spin Dynamics in the Quasi-One-Dimensional Ising-Like Antiferromagnet BaCo2V2O8

Christian Rüegg, Jonathan White, Martin Mansson, Gregory Scott Tucker, Thierry Giamarchi

Combining inelastic neutron scattering and numerical simulations, we study the quasi-one-dimensional Ising anisotropic quantum antiferromagnet BaCo2V2O8 in a longitudinal magnetic field. This material shows a quantum phase transition from a Neel ordered ph ...

AMER PHYSICAL SOC2019

Unified picture of lattice instabilities in metallic transition metal dichalcogenides

Oleg Yazyev, Diego José Pasquier

Transition metal dichalcogenides (TMDs) in the 1T polymorph are subject to a rich variety of periodic lattice distortions, often referred to as charge-density waves (CDWs) when not too strong. We study from first principles the fermiology and phonon disper ...

AMER PHYSICAL SOC2019

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Corrélation électronique

Exact diagonalization study of the Hubbard-parametrized four-spin ring exchange model on a square lattice

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

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Elementary excitation in the spin-stripe phase in quantum chains

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Large effect of metal substrate on magnetic anisotropy of Co on hexagonal boron nitride

Phonon origin and lattice evolution in charge density wave states

Tomonaga-Luttinger Liquid Spin Dynamics in the Quasi-One-Dimensional Ising-Like Antiferromagnet BaCo2V2O8

Unified picture of lattice instabilities in metallic transition metal dichalcogenides

Graph Chatbot

Chattez avec Graph Search

Exact diagonalization study of the Hubbard-parametrized four-spin ring exchange model on a square lattice

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

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Elementary excitation in the spin-stripe phase in quantum chains

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Unified picture of lattice instabilities in metallic transition metal dichalcogenides

Phonon origin and lattice evolution in charge density wave states

Tomonaga-Luttinger Liquid Spin Dynamics in the Quasi-One-Dimensional Ising-Like Antiferromagnet BaCo2V2O8

Large effect of metal substrate on magnetic anisotropy of Co on hexagonal boron nitride