Related papers: Geometric Phase Effect in Thermodynamic Properties…
We theoretically investigate internal conversion processes of a photoexcited molecule in a condensed phase. The molecular system is described by two-dimensional adiabatic ground and excited potential energy surfaces (PESs) that are coupled…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Pure-state manifestations of geometric phase are well established and have found applications across essentially all branches of physics, yet their generalization to mixed-state regimes remains largely unexplored experimentally. The Uhlmann…
We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…
Geometrical phases have been applied in virtually every major branch of physics and they play an important role in topology and knot theory in mathematics and quantum computation. However, most of the early works focus on pure quantum…
The connection between the geometric phase and quantum phase transition has been discussed extensively in the two-band model. By introducing the twist operator, the geometric phase can be defined by calculating its ground-state expectation…
The accurate description of non-ideal quantum many-body systems is of prime importance for a host of applications within physics, quantum chemistry, material science, and related disciplines. At finite temperatures, the gold standard is…
The quantum many-body problem in condensed phases is often simplified using a quasiparticle description, such as effective mass theory for electron motion in a periodic solid. These approaches are often the basis for understanding many…
Distinct from the dynamical phase, in a cyclic evolution, a system's state may acquire an additional component, a.k.a. geometric phase. The latter is a manifestation of a closed path in state space. Geometric phases underlie various…
Developing new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed matter theory. Many popular methods, such as centroid molecular…
Gaussian processes (GPs) are important probabilistic tools for inference and learning in spatio-temporal modelling problems such as those in climate science and epidemiology. However, existing GP approximations do not simultaneously support…
The ensemble geometric phase (EGP) has been proposed as a topological indicator for finite-temperatures systems. The ensemble Wilson loop, or the transfer matrix, contains the crucial information in the EGP construction. We propose a proxy…
Path Integral Molecular Dynamics (PIMD) is a well established simulation technique to compute exact equilibrium properties for a quantum system using classical trajectories in an extended phase space. Standard PIMD simulations are…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
We propose a new way to generate an observable geometric phase by means of a completely incoherent phenomenon. We show how to imprint a geometric phase to a system by "adiabatically" manipulating the environment with which it interacts. As…
Path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of large bosonic systems in a recent work (Hirshberg et al., PNAS, 116, 21445 (2019)). In this work we extend PIMD techniques to study Green's…
Thermodynamic geometry provides a physically transparent framework to describe thermodynamic processes in meso- and micro-scale systems that are driven by slow variations of external control parameters. Focusing on periodic driving for…
Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…
Overcoming the time scale limitations of atomistics can be achieved by switching from the state-space representation of Molecular Dynamics (MD) to a statistical-mechanics-based representation in phase space, where approximations such as…
Quantum mechanical methods for getting geometric phases for mixed states are analyzed. Parallel transport equations for pure states are generalized to mixed states by which dynamical phases are eliminated. The geometric phases of mixed…