Related papers: Modeling Nuclear Quantum Effects on Long Range Ele…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
One of the most ubiquitous and technologically important phenomena in nature is the nucleation of homogeneous flowing systems. The microscopic effects of shear on a nucleating system are still imperfectly understood, although in recent…
Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-quantization formalisms prevents…
Interactions between many-body atomic systems in optical lattices and light in cavities induce long-range and correlated atomic dynamics beyond the standard Bose-Hubbard model, due to the global nature of the light modes. We characterise…
Quantum criticality provides a means to understand the apparent non-Fermi liquid phenomena in correlated electron systems. How to properly describe quantum critical points in electronic systems has however been poorly understood. The issues…
The extremely low temperatures have limited the availability and accuracy of experimental thermophysical property measurements for cryogens, particularly transport properties. Traditional scaling techniques such as corresponding states…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
Atomic nuclei are complex, quantum many-body systems whose structure manifests itself through intrinsic quantum states associated with different excitation modes or degrees of freedom. Collective modes (vibration and/or rotation) dominate…
We present a probabilistic approach to water-water hydrogen bonding that allows one to obtain an analytic expression for the number of bonds per water molecule as a function of both its distance to a hydrophobic particle and hydrophobe…
Second-Harmonic Scatteringh (SHS) experiments provide a unique approach to probe non-centrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells and tissue. A central assumption made in analyzing SHS…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…
Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…
We determine the conditions under which the presence of long-range interactions reduce the energy losses due to defect generation during non-adiabatic evolution, crucial for enhancing the power to efficiency ratio of quantum thermal…
Molecular dynamics simulations have been used in different scientific fields to investigate a broad range of physical systems. However, the accuracy of calculation is based on the model considered to describe the atomic interactions. In…
Can we change the shape of a domain without altering its sizes? By introducing a size-invariant shape transformation, we propose the existence and explore the consequences of a new type of physical effect appearing at the quantum scales,…
Quantum vacuum fluctuations of the electromagnetic field in empty space seem not to produce observable effects over the motion of a charged test particle. However, when a change in the background vacuum state is implemented, as for instance…