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The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
High-precision predictions of nuclear properties are a central objective of ab initio nuclear structure theory. However, state-of-the-art many-body methods rely on truncated model spaces to render the nuclear many-body problem tractable,…
All-atom dynamics simulations are an indispensable quantitative tool in physics, chemistry, and materials science, but large systems and long simulation times remain challenging due to the trade-off between computational efficiency and…
The global many-electron wave function overlap matrix accounts for all effects beyond the Born-Oppenheimer approximation in the discrete variable local diabatic representation, a numerically exact framework for modeling nonadiabatic conical…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
Conical intersections between electronic potential energy surfaces are paradigmatic for the study of non-adiabatic processes in the excited states of large molecules. However, since the corresponding dynamics occurs on a femtosecond…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
The accurate and efficient evaluation of potentials is of great importance for the numerical solution of partial differential equations. When the integration domain of the potential is irregular and is discretized by an unstructured mesh,…
The rotating-wave approximation to light-matter interactions is widely used in the quantum electrodynamics Hamiltonian; however, its validity has long been a matter of debate. In this article, we explore the impact of the rotating-wave…
Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or be…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
The exact nuclear time-dependent potential energy surface arises from the exact decomposition of electronic and nuclear motion, recently presented in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Such…
Micro-structured surfaces influence nucleation characteristics and bubble dynamics besides increasing the heat transfer surface area, thus enabling efficient nucleate boiling heat transfer. Modeling the pool boiling heat transfer…
Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This work introduces a training protocol for…
Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances in periodic electronic structure to show…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…