Related papers: The Molecule Calculator: A web-server for fast qua…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…
It is known that quantum computers, if available, would allow an exponential decrease in the computational cost of quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could…
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired…
We propose a novel molecular device that pumps heat against a thermal gradient. The system consists of a molecular element connecting two thermal reservoirs that are characterized by different spectral properties. The pumping action is…
Molecular dynamic simulations are important in computational physics, chemistry, material, and biology. Machine learning-based methods have shown strong abilities in predicting molecular energy and properties and are much faster than DFT…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
In this paper, we present results obtained using QMCTorch, a modular framework for real-space Quantum Monte Carlo (QMC) simulations of small molecular systems. Built on the popular deep learning library PyTorch, QMCTorch is GPU-native and…
Quantum Monte Carlo is an efficient technique for finding the ground-state energy and related properties of small molecules. A major challenge remains in accurate determination of a molecule's geometry, i.e. the optimal location of its…
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…
Codes to compute mean opacities and radiative accelerations for arbitrary chemical mixtures using the Opacity Project recently revised data have been restructured in a client--server architecture and transcribed as a subroutine library.…