Concept

Configuration interaction

Related publications (102)

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

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

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Martin Peter Bircher

The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

EPFL2018

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Benjamin André René Meyer

The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...

AMER CHEMICAL SOC2018

Ab-initio calculation of surface phonons at the Sb2Te3(111) surface

Davide Campi

Density functional perturbation theory is used to study the phonon dispersion relations at the (111) surface of the topological insulator Sb2Te3. Inelastic Helium atom scattering experiments at the (111) surface of the similar Bi2Se3 topological insulator ...

ELSEVIER SCIENCE BV2018

Spin dynamics from time-dependent density functional perturbation theory

Iurii Timrov

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

Two-Color Pump-Probe Measurement of Photonic Quantum Correlations Mediated by a Single Phonon

Vincenzo Savona, Christophe Marcel Georges Galland, Hugo Pierre Alexandre Flayac, Mitchell David Anderson, Kilian Robert Seibold, Santiago Tarrago Velez

We propose and demonstrate a versatile technique to measure the lifetime of the one-phonon Fock state using two-color pump-probe Raman scattering and spectrally resolved, time-correlated photon counting. Following pulsed laser excitation, the n = 1 phonon ...

2018

Parasitic Oscillations in Smooth-Wall Circular Symmetric Gyrotron Beam Ducts

Stefano Alberti, Minh Quang Tran, Jean-Philippe Hogge, Jérémy Genoud, Trach-Minh Tran, Konstantinos Avramidis

In order to study parasitic oscillation that may occur in a realistic beam duct upstream to the gyrotron cavity, the self-consistent linear and spectral code TWANGlinspec has been modified. The large inhomogeneities in the smooth-wall beam duct geometry or ...

2018

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

Berend Smit, Daniele Ongari, Davide Tiana

The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore bee ...

American Chemical Society2017

Single Crystal Growth, Structure, and Electronic Properties of Metallic Delafossite PdRhO2

Philip Johannes Walter Moll

We report growth of single crystals of the nonmagnetic metallic delafossite PdRhO2, comparing the results from three different methods. Complete crystallographic data were obtained from single crystal X-ray diffraction, and electronic structure calculation ...

2017

High-energy electronic interaction in the 3d band of high-temperature iron-based superconductors

Maryna Viazovska, Helmuth Berger

One of the most unique and robust experimental facts about iron-based superconductors is the renormalization of the electronic band dispersion by factor of 3 and more near the Fermi level. Obviously related to the electron pairing, this prominent deviation ...

Amer Physical Soc2017

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