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The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges
Alberto Baiardi, Markus Reiher
In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very differ…
Systematic Microsolvation Approach with a Cluster-Continuum Scheme and Conformational Sampling
Gregor N. Simm, Paul L. Türtscher, Markus Reiher
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ran…
Self-Parametrizing System-Focused Atomistic Models
Christoph Brunken, Markus Reiher
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to t…
Semiclassical Dispersion Corrections efficiently improve Multi-Configurational Theory with Short-Range Density-Functional Dynamic Correlation
Christopher J. Stein, Markus Reiher
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies…
H as a five-body problem described with explicitly correlated Gaussian basis sets
Andrea Muolo, Edit Mátyus, Markus Reiher
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schrödinger equation with particular attention to the simplest polyatomic s…
The Exploration of Chemical Reaction Networks
Jan P. Unsleber, Markus Reiher
Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially…