Person
Martin Peter Bircher
This person is no longer with EPFL
Related publications (12)
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 ...
Cambridge2024Plane 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 ...
Washington2023Efficient 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 SOC2020From 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, ...
2020MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh, Paolo Carloni
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 SOC2019Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh, Jógvan Magnus Olsen, Paolo Carloni
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 ...
2019Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians
Ursula Röthlisberger, Martin Peter Bircher, Pablo Lopez Tarifa
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. ...
2019Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves
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 ...
EPFL2018Nonadiabatic effects in electronic and nuclear dynamics
Majed Chergui, Ursula Röthlisberger, Jiri Vanicek, Martin Peter Bircher, Tomas Zimmermann, Elisa Liberatore, Aurélien Kevin Fabrice Patoz, Nicholas John Browning
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 ...
2017Anthanthrene dye-sensitized solar cells: influence of the number of anchoring groups and substitution motif
Michael Graetzel, Chenyi Yi, Michele Cascella, 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