Anatole von Lilienfeld

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Within the Born-Oppenheimer picture of the electronic Schrödinger equation the external potential due to the nuclei influences the resulting expectation values during the self consistent field procedure. In this thesis, the optimization and the benefit of ...

We review the physics opportunities of the Future Circular Collider, covering its e(+)e(-), pp, ep and heavy ion programmes. We describe the measurement capabilities of each FCC component, addressing the study of electroweak, Higgs and strong interactions, ...

Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...

The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate ...

The training of molecular models of quantum mechanical properties based on statistical machine learning requires large data sets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is o ...

In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...

Within d. functional theory, a variational particle no. approach for rational compd. design (RCD) is presented. An expression for RCD is obtained in terms of minimization of a suitably defined energy penalty functional whose gradients are the nuclear and t ...

Anatole von Lilienfeld

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Atom centered potentials for the description and the design of chemical compounds within density functional theory

FCC Physics Opportunities: Future Circular Collider Conceptual Design Report Volume 1

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts

Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties

Variational optimization of effective atom centered potentials for molecular properties

Differential branching fraction and angular analysis of Lambda(0)(b) -> Lambda mu(+)mu(-) decays

Variational Particle Number Approach for Rational Compound Design

Combining machine learning models and Sabatier's principle to predict the activity of homogeneous catalysts

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT

Study of weakly bonded carbon compounds using dispersion corrected density functional theory

Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr