Physical sciences
10 topics
Physical sciences
Computational chemistry
Computational chemistry solves the electronic structure problem using quantum mechanics. Density functional theory and molecular dynamics connect it to bioinformatics, quantum computing, and materials science.
Topics in this field
Born-Oppenheimer Approximation
The foundational separation of nuclear and electronic motion that underlies nearly all of computational chemistry.
Coupled Cluster Theory
The gold-standard wavefunction method based on an exponential cluster operator that systematically captures electron correlation.
Density Functional Theory
A quantum mechanical method that replaces the many-body wavefunction with the electron density as the fundamental variable.
Exchange-Correlation Functionals
The approximations to the unknown exchange-correlation energy in DFT, ranging from LDA to hybrid and dispersion-corrected functionals.
Hartree-Fock Theory
The foundational mean-field method for solving the electronic Schrödinger equation using antisymmetrised orbital products.
Molecular Dynamics
Classical simulation of atomic motion by integrating Newton's equations with empirical force fields.
Molecular Mechanics
Classical force field models that treat atoms as point masses connected by springs to simulate large biomolecular systems.
Monte Carlo Methods in Chemistry
Stochastic sampling techniques for computing thermodynamic averages and solving high-dimensional quantum problems.
Path Integral Molecular Dynamics
Feynman's imaginary-time path integral formulation extended to finite-temperature MD, capturing nuclear quantum effects such as tunnelling and zero-point energy.
Perturbation Theory in Quantum Chemistry
Systematic expansion of energies and wavefunctions in powers of a small perturbation, including the Møller-Plesset treatment of electron correlation.