Publications related to System-Dependent Density Based Dispersion Correction

Crystallography, thermodynamics and phase transitions in refractory binary alloys

We investigate phase stability in all binary alloys comprised of elements from groups 4 (Ti, Zr, Hf), 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. First-principles calculations of the energy landscapes along crystallographic pathways that connect ...

Elsevier2020

A class of 2-local finite spectra which admit a v1/2-self-map

Philip Egger

At the prime 2, Behrens, Hill, Hopkins and Mahowald showed that M-2 (1, 4) admits a 32-periodic v(2)-self-map. More recently, in joint work with Mahowald, we showed that A(1) also admits a 32-periodic v(2)-self-map. This leads to the question of whether th ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2020

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Electronic Structure and Topology of Novel Materials

Antimo Marrazzo

The ground and excited electronic states are responsible for several materials' properties. The modern capability of rapidly solving on a computer the fundamental equations of relativistic or semi-relativistic quantum mechanics allows to compute the electr ...

EPFL2019

The Periodic Table and Kinetics?

André Merbach, Lothar Helm

Mendeleev in his first publication ordered the chemical elements following an apparent periodicity of properties such as atomic volume and valence. The reactivity of the elements was only studied systematically many years later. To illustrate the systemati ...

2019

To bend or not to bend, the dilemma of multiple bonds

Michele Pizzochero

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

ROYAL SOC CHEMISTRY2019

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

Nicola Marzari, Nicola Colonna, Ngoc Linh Nguyen, Andrea Ferretti

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

Engineered acoustic mismatch for anchor loss control in contour mode resonators

Luis Guillermo Villanueva Torrijo, Annalisa De Pastina, Andrea Lozzi

Improving the quality factor (Q) of electromechanical resonators is of paramount importance for different applications, ranging from RF filtering to sensing. In this paper, we present a modified fabrication process flow for contour mode resonators to simul ...

2019

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements

Michele Ceriotti, Félix Benedito Clément Musil, Michael John Willatt

Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes it possible to im ...

2018

The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4

Assil Bouzid, Carlo Massobrio

Recent first-principles molecular dynamics simulations (FPMD) results on two chalcogenide glasses (glassy GeS4 and GeSe4) are revisited by accounting explicitly for van der Waals (vdW) dispersion forces. This effort is motivated by the observation that suc ...

ELSEVIER SCIENCE BV2018

System-Dependent Density Based Dispersion Correction

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Crystallography, thermodynamics and phase transitions in refractory binary alloys

A class of 2-local finite spectra which admit a v1/2-self-map

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Electronic Structure and Topology of Novel Materials

The Periodic Table and Kinetics?

To bend or not to bend, the dilemma of multiple bonds

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

Engineered acoustic mismatch for anchor loss control in contour mode resonators

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements

The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

To bend or not to bend, the dilemma of multiple bonds

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

Electronic Structure and Topology of Novel Materials

Engineered acoustic mismatch for anchor loss control in contour mode resonators

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements

The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4

Crystallography, thermodynamics and phase transitions in refractory binary alloys

A class of 2-local finite spectra which admit a v1/2-self-map

The Periodic Table and Kinetics?