Related papers: Graph-based Quantum Response Theory and Shadow Bor…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
Quantum theory is extremely successful in explaining most physical phenomena, and is not contradicted by any experiment. Yet, the theory has many puzzling features : the occurrence of probabilities, the unclear distinction between the…
A divide-and-conquer based approach for computing the Moore-Penrose pseudo-inverse of the combinatorial Laplacian matrix $(\bb L^+)$ of a simple, undirected graph is proposed. % The nature of the underlying sub-problems is studied in detail…
We present a time-dependent extension of logarithmic perturbation theory for nonrelativistic quantum dynamics governed by the Schr\"odinger equation, in which the logarithm of the wave function is expanded in powers of a coupling constant.…
Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
Non-equilibrium properties of strongly interacting gauge theories are often intractable with classical simulation methods. Due to recent developments of quantum simulations, studies of their properties in two spatial dimensions are becoming…
In quantum information processing it may be possible to have efficient computation and secure communication beyond the limitations of classical systems. In a fundamental point of view, however, evolution of quantum systems by the laws of…
Measuring global quantum properties-such as the fidelity to complex multipartite states-is both an essential and experimentally challenging task. Classical shadow estimation offers favorable sample complexity, but typically relies on…
We present graph-based modeling abstractions to represent cyber-physical dependencies arising in complex systems. Specifically, we propose an algebraic graph abstraction to capture physical connectivity in complex optimization models and a…
In recent years enormous progress has been made in perturbative quantum field theory by applying methods of algebraic geometry to parametric Feynman integrals for scalar theories. The transition to gauge theories is complicated not only by…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
Graph representations are a powerful concept for solving complex problems across natural science, as patterns of connectivity can give rise to a multitude of emergent phenomena. Graph-based approaches have proven particularly fruitful in…
We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M{\o}ller-Plesset (MPn) perturbation series, obtaining…
Using the signed laplacian matrix, and weighted and hybrid graphs, we present additional ways to interpret graphs as grid states. Hybrid graphs offer the most general interpretation. Existing graphical methods that characterize entanglement…
Interacting electrons in a semiconductor quantum dot at strong magnetic fields exhibit a rich set of states, including correlated quantum fluids and crystallites of various symmetries. We develop in this paper a perturbative scheme based on…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
We generalize the classical shadow tomography scheme to a broad class of finite-depth or finite-time local unitary ensembles, known as locally scrambled quantum dynamics, where the unitary ensemble is invariant under local basis…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…