Related papers: Sampling molecular conformers in solution with qua…
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive…
In this work, we aim to solve a practical use-case of unsupervised clustering which has applications in predictive maintenance in the energy operations sector using quantum computers. Using only cloud access to quantum computers, we…
The shrinking core model describes the reaction of a spherical solid particle with a surrounding fluid. In this work, we revisit the SCM by deriving it from the underlying physical processes and performing a careful non-dimensionalisation,…
We study the conformal capacity by using novel computational algorithms based on implementations of the fast multipole method, and analytic techniques. Especially, we apply domain functionals to study the capacities of condensers $(G,E)$…
The partition function and free energy of a quantum many-body system determine its physical properties in thermal equilibrium. Here we study the computational complexity of approximating these quantities for $n$-qubit local Hamiltonians.…
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to the other, particles change their resolution on the fly. One…
We present a straightforward method for obtaining exact classical and quantum molecular Hamiltonians in terms of arbitrary coordinates. As compared to other approaches the resulting expression are rather compact, the physical meaning of…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
A deep-learning approach to optimize the selection of Slater determinants in configuration interaction calculations for condensed-matter quantum many-body systems is developed. We exemplify our algorithm on the discrete version of the…
We make the case for studying the complexity of approximately simulating (sampling) quantum systems for reasons beyond that of quantum computational supremacy, such as diagnosing phase transitions. We consider the sampling complexity as a…
We propose a sampling-based simulation for fault-tolerant quantum error correction under coherent noise. A mixture of incoherent and coherent noise, possibly due to over-rotation, is decomposed into Clifford channels with a quasiprobability…
Amorphous molecular solids offer a promising alternative to inorganic semiconductors, owing to their mechanical flexibility and solution processability. The packing structure of these materials plays a crucial role in determining their…
We describe a method for improving coherent control through the use of detailed knowledge of the system's Hamiltonian. Precise unitary transformations were obtained by strongly modulating the system's dynamics to average out unwanted…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…
We generalize effective energy variational techniques to study appropriately quantized solitonic field configurations. Our approach rests on collective quantization ideas and is specifically designed for the numerical evaluation of soliton…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…