Martin Peter Bircher

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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 ...

The Minnesota family of exchange-correlation (xc) functionals are among the most popular, accurate, and abundantly used functionals available to date. However, their use in plane-wave based first-principles MD has been limited by their sparse availability. ...

Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs in which a wide-band-gap delta phase competes with the photoactive perovskite alpha form and the intrin ...

We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computatio ...

Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...

We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs. Fast data exchange between programs is achieved through th ...

Due to their very nature, ultrafast phenomena are often accompanied by the occurrence of nonadiabatic effects. From a theoretical perspective, the treatment of nonadiabatic processes makes it necessary to go beyond the (quasi) static picture provided by th ...

Martin Peter Bircher

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

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI3

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Nonadiabatic effects in electronic and nuclear dynamics

Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations

Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases