Related papers: Quantum chemistry based on classical mechanics ins…
Full-counting statistics (FCS) provides a powerful framework to access the statistical information of a system from the characteristic function. However, applications of FCS for generic interacting quantum systems often be hindered by the…
Building a quantum computer that surpasses the computational power of its classical counterpart is a great engineering challenge. Quantum software optimizations can provide an accelerated pathway to the first generation of quantum computing…
Quantum computers must meet extremely stringent qualitative and quantitative requirements on their qubits in order to solve real-life problems. Quantum circuit fragmentation techniques divide a large quantum circuit into a number of…
The accurate description of electron correlation is a central challenge in computational chemistry, with selected configuration interaction (SCI) emerging as a powerful tool to approach the full CI limit. While recent machine learning (ML)…
In the past decade quantum algorithms have been found which outperform the best classical solutions known for certain classical problems as well as the best classical methods known for simulation of certain quantum systems. This suggests…
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removing the need to explicitly derive expressions for gradients,…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
We introduce a family of methods for the full configuration interaction problem in quantum chemistry, based on the fast randomized iteration (FRI) framework [L.-H. Lim and J. Weare, SIAM Rev. 59, 547 (2017)]. These methods, which we term…
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for Ne, H$_2$O, and N$_2$. The initiator…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
Most continuous mathematical formulations arising in science and engineering can only be solved numerically and therefore approximately. We shall always assume that we're dealing with a numerical approximation to the solution. There are two…
Computer simulation of observable phenomena is an indispensable tool for engineering new technology, understanding the natural world, and studying human society. Yet the most interesting systems are often complex, such that simulating their…
Quasiparticle band structures are fundamental for understanding strongly correlated electron systems. While solving these structures accurately on classical computers is challenging, quantum computing offers a promising alternative.…
Quantum computing (QC) is a new paradigm offering the potential of exponential speedups over classical computing for certain computational problems. Each additional qubit doubles the size of the computational state space available to a QC…
Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure…
Feedback-based quantum optimization is a quantum approach to combinatorial optimization. In this paper, we introduce the classical counterpart of feedback-based quantum optimization by using the quantum-classical correspondence of spin…
While quantum computing holds immense potential for tackling previously intractable problems, its current practicality remains limited. A critical aspect of realizing quantum utility is the ability to efficiently interface with data from…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…