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Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
One of several possibilities to construct a quantum theory of gravity is employing the Feynman path integral. This approach is plagued by some problems: the integration measure is not uniquely defined, the Einstein-Hilbert action unbounded,…
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…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
Accurate simulation of atomic systems has the potential to revolutionize the design of molecules and materials. Unfortunately, exact solutions of the Schr\"odinger equation scale as O(N!) and remain inaccessible for systems with more than a…
Differential geometry offers a powerful framework for optimising and characterising finite-time thermodynamic processes, both classical and quantum. Here, we start by a pedagogical introduction to the notion of thermodynamic length. We…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
Numerical simulation is an important method for verifying the quantum circuits used to simulate low-energy nuclear states. However, real-world applications of quantum computing for nuclear theory often generate deep quantum circuits that…
The shift in chemical equilibria due to isotope substitution is often exploited to gain insight into a wide variety of chemical and physical processes. It is a purely quantum mechanical effect, which can be computed exactly using…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most…
Fault-tolerant quantum computing is a promising tool for simulating molecules and materials, but frequently-considered applications require substantial resources, and the gap between hardware capabilities and requirements remains…
Precise thermometry for quantum systems is important to the development of new technology, and understanding the ultimate limits to precision presents a fundamental challenge. It is well known that optimal thermometry requires projective…
Quantum kernel methods offer significant theoretical benefits by rendering classically inseparable features separable in quantum space. Yet, the practical application of Quantum Machine Learning (QML), currently constrained by the…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
Thermalization of heavy quarks in the quark-gluon plasma (QGP) is one of the most promising phenomena for understanding the strong interaction. The energy loss and momentum broadening at low momentum can be well described by a stochastic…
Our everyday descriptions of the universe are highly coarse-grained, following only a tiny fraction of the variables necessary for a perfectly fine-grained description. Coarse graining in classical physics is made natural by our limited…