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Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. ...
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 ...
Revealing the emergence and the dynamics of collective excitations in complex matter is a subject of pivotal importance, as it provides insight into the strength and spatial distribution of interactions and correlations. At the same time, collectivity lies ...
This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX2 (where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...
EPFL2019
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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 ...
Kohn-Sham density functional theory offers a powerful and robust formalism for investigating the electronic structure of many-body systems while providing a practical balance of accuracy and computational cost unmatched by other methods. Despite this succe ...
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate density-functional theory, ...
Amer Physical Soc2014
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We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier interpolations to co ...
Amer Chemical Soc2014
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Density functional theory (DFT) is an approach to overcome the intractability of interacting quantum mechanical many-body problems: DFT recasts an interacting many-body equation into a set of self-consistent noninteracting single-particle equations, the so ...
Wiley-VCH2015
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We use first-principles calculations, at the density-functional-theory (DFT) and GW levels, to study both the electron-phonon interaction for acoustic phonons and the "synthetic" vector potential induced by a strain deformation (responsible for an effectiv ...
