Related papers: Graph-based Quantum Response Theory and Shadow Bor…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
In this work, we present a quantum algorithm for direct first-principles simulation of electron-nuclear dynamics on a first-quantized real-space grid. Our algorithm achieves best-in-class efficiency for block-encoding the…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
Quantum graphity is a background independent model for emergent locality, spatial geometry and matter. The states of the system correspond to dynamical graphs on N vertices. At high energy, the graph describing the system is highly…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…
Quantum machine learning is a fast-emerging field that aims to tackle machine learning using quantum algorithms and quantum computing. Due to the lack of physical qubits and an effective means to map real-world data from Euclidean space to…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
A graph theoretic perspective is taken for a range of phenomena in continuum physics in order to develop representations for analysis of large scale, high-fidelity solutions to these problems. Of interest are phenomena described by partial…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
Conformal truncation is a powerful numerical method for solving generic strongly-coupled quantum field theories based on purely field-theoretic technics without introducing lattice regularization. We discuss possible speedups for performing…
We present a novel way to manipulate ultra-cold atoms where four atomic levels are trapped by appropriately tuned optical lattices. When employed to perform quantum computation via global control, this unique structure dramatically reduces…
This workshop brought together experts in classical graph theory and quantum information science to explore the intersection of these fields, with a focus on quantum graph states and their applications in computing, networking, and sensing.…
The most efficient automated way to construct a large class of quantum photonic experiments is via abstract representation of graphs with certain properties. While new directions were explored using Artificial intelligence and SAT solvers…
We present an exact analytical solution of the spectral problem of quasi one-dimensional scaling quantum graphs. Strongly stochastic in the classical limit, these systems are frequently employed as models of quantum chaos. We show that…
Bottom-up coarse-grained (CG) modeling expands the spatial and temporal scales of molecular simulation by seeking a reduced, thermodynamically consistent representation of an atomistic model. Developments in CG theory have largely focused…
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schr\"odinger observables for a molecular system with an electron spectral gap, in the limit of large ratio of nuclei and electron masses, without…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…