Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Goldstone bosonIn particle and condensed matter physics, Goldstone bosons or Nambu–Goldstone bosons (NGBs) are bosons that appear necessarily in models exhibiting spontaneous breakdown of continuous symmetries. They were discovered by Yoichiro Nambu in particle physics within the context of the BCS superconductivity mechanism, and subsequently elucidated by Jeffrey Goldstone, and systematically generalized in the context of quantum field theory. In condensed matter physics such bosons are quasiparticles and are known as Anderson–Bogoliubov modes.
Spontaneous symmetry breakingSpontaneous symmetry breaking is a spontaneous process of symmetry breaking, by which a physical system in a symmetric state spontaneously ends up in an asymmetric state. In particular, it can describe systems where the equations of motion or the Lagrangian obey symmetries, but the lowest-energy vacuum solutions do not exhibit that same symmetry. When the system goes to one of those vacuum solutions, the symmetry is broken for perturbations around that vacuum even though the entire Lagrangian retains that symmetry.
Symmetry breakingIn physics, symmetry breaking is a phenomenon where a disordered but symmetric state collapses into an ordered, but less symmetric state. This collapse is often one of many possible bifurcations that a particle can take as it approaches a lower energy state. Due to the many possibilities, an observer may assume the result of the collapse to be arbitrary. This phenomenon is fundamental to quantum field theory (QFT), and further, contemporary understandings of physics.
Force field (chemistry)In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.
Symmetry (physics)In physics, a symmetry of a physical system is a physical or mathematical feature of the system (observed or intrinsic) that is preserved or remains unchanged under some transformation. A family of particular transformations may be continuous (such as rotation of a circle) or discrete (e.g., reflection of a bilaterally symmetric figure, or rotation of a regular polygon). Continuous and discrete transformations give rise to corresponding types of symmetries.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Symmetry in quantum mechanicsSymmetries in quantum mechanics describe features of spacetime and particles which are unchanged under some transformation, in the context of quantum mechanics, relativistic quantum mechanics and quantum field theory, and with applications in the mathematical formulation of the standard model and condensed matter physics. In general, symmetry in physics, invariance, and conservation laws, are fundamentally important constraints for formulating physical theories and models.
Time translation symmetryTime translation symmetry or temporal translation symmetry (TTS) is a mathematical transformation in physics that moves the times of events through a common interval. Time translation symmetry is the law that the laws of physics are unchanged (i.e. invariant) under such a transformation. Time translation symmetry is a rigorous way to formulate the idea that the laws of physics are the same throughout history. Time translation symmetry is closely connected, via the Noether theorem, to conservation of energy.
