Publications by Martin Peter Bircher

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

Ursula Röthlisberger, Martin Peter Bircher, Ariadni Boziki, Mathias Dankl

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 ...

AMER CHEMICAL SOC2025

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The calculation of electron correlation is vital for the description of atomistic phenomena in physics, chemistry, and biology. However, accurate wavefunction-based methods exhibit steep scaling and often sluggish convergence with respect to the basis set ...

AMER CHEMICAL SOC2020

MiMiC: Multiscale Modeling in Computational Chemistry

Ursula Röthlisberger, Paolo Carloni, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh

FRONTIERS MEDIA SA2020

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

Ursula Röthlisberger, Martin Peter Bircher

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, ...

2020

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Ursula Röthlisberger, Paolo Carloni, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh

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 ...

AMER CHEMICAL SOC2019

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

Ursula Röthlisberger, Paolo Carloni, Simone Meloni, Martin Peter Bircher, Jógvan Magnus Olsen, Viacheslav Bolnykh

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 ...

2019

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

Ursula Röthlisberger, Pablo Lopez Tarifa, Martin Peter Bircher

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. ...

2019

Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations

Ursula Röthlisberger, Martin Peter Bircher

2018

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

Ursula Röthlisberger, Martin Peter Bircher

2018

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

Martin Peter Bircher

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 ...

EPFL2018

Nonadiabatic effects in electronic and nuclear dynamics

Majed Chergui, Ursula Röthlisberger, Jiri Vanicek, Aurélien Kevin Fabrice Patoz, Tomas Zimmermann, Elisa Liberatore, Nicholas John Browning, Martin Peter Bircher

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 ...

2017

Anthanthrene dye-sensitized solar cells: influence of the number of anchoring groups and substitution motif

Michael Graetzel, Michele Cascella, Chenyi Yi, Martin Peter Bircher

Four new dye molecules comprising an anthanthrene core, thiophene-cyanoacrylic acid electron acceptor and triphenylamine (TPA) electron donor units were prepared. Thereby, the substitution pattern at the anthanthrene core has been varied systematically. Th ...

RSC Publishing2015

A quinoxaline-fused tetrathiafulvalene-based sensitizer for efficient dye-sensitized solar cells

Michael Graetzel, Michele Cascella, Chenyi Yi, Jiabao Yang, Martin Peter Bircher

A new quinoxaline-fused tetrathiafulvalene-based sensitizer has been prepared and characterized. The resulting power conversion efficiency of 6.47% represents the best performance to date for tetrathiafulvalene-sensitized solar cells. ...

Royal Society of Chemistry2014