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We explain how the axioms of Conformal Field Theory are used to make predictions about critical exponents of continuous phase transitions in three dimensions, via a procedure called the conformal bootstrap. The method assumes conformal…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
We present a comprehensive theoretical framework for calculating the linear and nonlinear optical responses of time-periodic quantum systems. Using density matrix evolution in the Floquet basis and adopting the length gauge, our approach…
We present a highly efficient method to directly simulate the photodissociation followed by Coulomb explosion of methyl iodide. In order to achieve statistical reliability, more than 40,000 trajectories are calculated on accurate potential…
{\it Surface-directed spinodal decomposition} (SDSD) is the kinetic interplay of phase separation and wetting at a surface. This process is of great scientific and technological importance. In this paper, we report results from a numerical…
With increasing energy the diamagnetic hydrogen atom undergoes a transition from regular to chaotic classical dynamics, and the closed orbits pass through various cascades of bifurcations. Closed orbit theory allows for the semiclassical…
We introduce a novel method to bootstrap crossing equations in Conformal Field Theory and apply it to finite temperature theories on $S^1\times \mathbb{R}^{d-1}$. The proposed approach does not rely on positivity constraints and does not…
Strong light-matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of materials properties. In particular the latter possibility has spurred the development of advanced…
Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling, into non-adiabatic molecular dynamics simulations. The…
We describe combinatorial approaches to the question of whether families of real matrices admit pairs of nonreal eigenvalues passing through the imaginary axis. When the matrices arise as Jacobian matrices in the study of dynamical systems,…
In this manuscript, we describe a new configurational bias Monte Carlo technique for the simulation of peptides. We focus on the biologically relevant cases of linear and cyclic peptides. Our approach leads to an efficient,…
Tunability of the photoabsorption and directional charge injection characteristics of Bodipy-based dye molecules with different carbonyl groups make them promising candidates for photovoltaic applications. In order to study the effect of…
The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated…
Patterning the wettability of solid surfaces is a successful strategy to control the dropwise condensation of vapor onto partially wetting solid surfaces. We followed the condensation of water vapor onto electrowetting-functionalized…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
Recently, the mapping approach to surface hopping (MASH) was proposed as a method to simulate the non-adiabatic dynamics of two-level systems. It was shown that the method possesses many desirable qualities, both theoretically and through…
Phase-sensitive coherent imaging exploits changes in the phases of backscattered light to observe tiny alterations of scattering structures or variations of the refractive index. But moving scatterers or a fluctuating refractive index…
Sampling molecular conformations from the Boltzmann distribution is essential for computational chemistry, but iterative diffusion methods are prohibitively slow. Drifting Models offer one-step generation, yet their equilibrium matches the…
Methods of determining surface diffusion coefficients of molecules from signal fluctuations of a locally fixed probe are revisited and refined. Particular emphasis is put on the influence of the molecule's extent. In addition to the…
Optical micro-spectroscopy is an invaluable tool for studying and characterizing samples ranging from classical semiconductors to low-dimensional materials and heterostructures. To date, most implementations are based on point-scanning…