Adiabatic motion and statistical mechanics via mass-zero constrained dynamics
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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 ...
We introduce a new convex formulation for stable principal component pursuit (SPCP) to decompose noisy signals into low-rank and sparse representations. For numerical solutions of our SPCP formulation, we first develop a convex variational framework and th ...
A class of numerical schemes is developed for the study of charged particle transport in complex stationary electromagnetic fields and tested for fields obtained from a numerical solution of the magneto-hydrodynamic equation. The performances of these sche ...
The objective of this thesis is to develop reduced models for the numerical solution of optimal control, shape optimization and inverse problems. In all these cases suitable functionals of state variables have to be minimized. State variables are solutions ...
Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...
A new algorithm to solve numerically the evolution of empirical shell models of polarizable systems is presented. It employs constrained molecular dynamics to satisfy exactly, at each time step, the crucial condition that the gradient of the potential with ...
We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly develo ...
A novel hierarchy of coarse-grain, sequence-dependent, rigid-base models of B-form DNA in solution is introduced. The hierarchy depends on both the assumed range of energetic couplings, and the extent of sequence dependence of the model parameters. A signi ...
The excited state properties of transition metal complexes have become a central focus of research owing to a wide range of possible applications that seek to exploit their luminescence properties. Herein, we use density functional theory (DFT), time-depen ...
A point-wise approach that can be used efficiently in the numerical solution of Electric Field Integral Equations is introduced. The algorithm is based on the so-called magic distance concept, which defines exactly the point-to-point equivalent of a four-d ...