Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion, achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena.
Sir John Anthony Pople was a British theoretical chemist who was awarded the Nobel Prize in Chemistry with Walter Kohn in 1998 for his development of computational methods in quantum chemistry.
Quantum Monte Carlo encompasses a large family of computational methods whose common aim is the study of complex quantum systems. One of the major goals of these approaches is to provide a reliable solution of the quantum many-body problem. The diverse flavors of quantum Monte Carlo approaches all share the common use of the Monte Carlo method to handle the multi-dimensional integrals that arise in the different formulations of the many-body problem.
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants. Ab initio quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system. The ability to run these calculations has enabled theoretical chemists to solve a range of problems and their importance is highlighted by the awarding of the Nobel prize to John Pople and Walter Kohn.
Auxiliary-field Monte Carlo is a method that allows the calculation, by use of Monte Carlo techniques, of averages of operators in many-body quantum mechanical or classical problems.
The Max Planck Institute for Solid State Research was founded in 1969 and is one of the 82 Max Planck Institutes of the Max Planck Society. It is located on a campus in Stuttgart, together with the Max Planck Institute for Intelligent Systems.
In computational physics, variational Monte Carlo (VMC) is a quantum Monte Carlo method that applies the variational method to approximate the ground state of a quantum system.
Path integral Monte Carlo (PIMC) is a quantum Monte Carlo method used to solve quantum statistical mechanics problems numerically within the path integral formulation. The application of Monte Carlo methods to path integral simulations of condensed matter systems was first pursued in a key paper by John A. Barker.
In applied mathematics, the numerical sign problem is the problem of numerically evaluating the integral of a highly oscillatory function of a large number of variables. Numerical methods fail because of the near-cancellation of the positive and negative contributions to the integral. Each has to be integrated to very high precision in order for their difference to be obtained with useful accuracy.
Dame Lynn Faith Gladden is the Shell Professor of Chemical Engineering at the University of Cambridge. She served as Pro-vice-chancellor for research from 2010 to 2016.
CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
David Matthew Ceperley is a theoretical physicist in the physics department at the University of Illinois Urbana-Champaign or UIUC. He is a world expert in the area of Quantum Monte Carlo computations, a method of calculation that is generally recognised to provide accurate quantitative results for many-body problems described by quantum mechanics.
Mark Sheard Child FRS is a British chemist, and Emeritus Fellow of St Edmund Hall, Oxford.
David Thomas Delpy,, is a British bioengineer, and Hamamatsu Professor of Medical Photonics, at University College London.
Polly Louise Arnold is director of the chemical sciences division at Lawrence Berkeley National Laboratory and professor of chemistry at the University of California, Berkeley. She previously held the Crum Brown chair in the School of Chemistry, University of Edinburgh from 2007 to 2019 and an Engineering and Physical Sciences Research Council (EPSRC) career fellowship.
Massively Parallel Monte Carlo (MPMC) is a Monte Carlo method package primarily designed to simulate liquids, molecular interfaces, and functionalized nanoscale materials. It was developed originally by Jon Belof and is now maintained by a group of researchers in the Department of Chemistry and SMMARTT Materials Research Center at the University of South Florida. MPMC has been applied to the scientific research challenges of nanomaterials for clean energy, carbon sequestration, and molecular detection. Developed to run efficiently on the most powerful supercomputing platforms, MPMC can scale to extremely large numbers of CPUs or GPUs. Since 2012, MPMC has been released as an open-source software project under the GNU General Public License (GPL) version 3, and the repository is hosted on GitHub.
Paul Anthony Midgley FRS is a Professor of Materials Science in the Department of Materials Science and Metallurgy at the University of Cambridge and a fellow of Peterhouse, Cambridge.
David John Wales is a professor of chemical physics in the Department of Chemistry at the University of Cambridge.
Nigel Shaun Scrutton is a British biochemist and biotechnology innovator known for his work on enzyme catalysis, biophysics and synthetic biology. He is Director of the UK Future Biomanufacturing Research Hub, Director of the Fine and Speciality Chemicals Synthetic Biology Research Centre (SYNBIOCHEM), and Co-founder, Director and Chief Scientific Officer of the 'fuels-from-biology' company C3 Biotechnologies Ltd. He is Professor of Enzymology and Biophysical Chemistry in the Department of Chemistry at the University of Manchester. He is former Director of the Manchester Institute of Biotechnology (MIB).
