Related papers: Efficient Modelling of Anharmonicity and Quantum E…
The rapid advancements in ultrafast laser technology have paved the way for pumping and probing the out-of-equilibrium dynamics of nuclei in crystals. However, interpreting these experiments is extremely challenging due to the complex…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
We develope a theory of a fundamental effect of the interaction-induced decoherence of the electron wave function in a disordered metal. With the aid of the Keldysh technique and the path integral formalism we derive a formally exact…
We study the effect of the chemical potential on the results of the BCS theory of superconductivity. We assume that the pairing interaction is manifested between electrons of single-particle energies in an interval $[\mu - \hbar\omega_c,…
We study non-classical pathways and quantum interference in enhanced ionisation of diatomic molecules in strong laser fields using machine learning techniques. Quantum interference provides a bridge, which facilitates intramolecular…
The synthesis of the high temperature superconductor LaH$_{10}$ requires pressures in excess of 100 GPa, wherein it adopts a face-centered cubic structure. Upon decompression, this structure undergoes a distortion which still supports…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
This study presents a novel coupled mechano-electro-chemical formulation for predicting stress corrosion cracking (SCC) phenomena in steel structures using the phase field method. SCC is a complex damage process that arises from the…
Two-dimensional (2D) silicon carbide is an emergent direct band-gap semiconductor, recently synthesized, with potential applications in electronic devices and optoelectronics. Here, we study nuclear quantum effects in this 2D material by…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
We propose a novel approach called Self-Learning Hybrid Monte Carlo (SLHMC) which is a general method to make use of machine learning potentials to accelerate the statistical sampling of first-principles density-functional-theory (DFT)…
Stochastic, spatial reaction-diffusion simulations have been widely used in systems biology and computational neuroscience. However, the increasing scale and complexity of simulated models and morphologies have exceeded the capacity of any…
The self-consistent quasiparticle RPA (SCQRPA) is constructed to study the effects of fluctuations on pairing properties in nuclei at finite temperature and z-projection M of angular momentum. Particle-number projection (PNP) is taken into…
Anomaly detection is a vital technique for exploring signatures of new physics Beyond the Standard Model (BSM) at the Large Hadron Collider (LHC). The vast number of collisions generated by the LHC demands sophisticated deep learning…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
Four decades after Richard Feynman's famous remark, we have reached a stage at which nature can be simulated quantum mechanically. Quantum simulation is among the most promising applications of quantum computing. However, like many quantum…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
We present and test a general-purpose code, called PPASPH, for evolving self-gravitating fluids in astrophysics, both with and without a collisionless component. In PPASPH, hydrodynamical properties are computed by using the SPH (Smoothed…
Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…