Related papers: Efficient algorithm for many-electron angular mome…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
We derive the effective angular momentum operator to $1/m^2$ and one-loop order in non-relativistic quantum electrodynamics (NRQED). In both dimensional and three-momentum-cutoff regularization schemes, we obtain the non-relativistic…
This work presents a novel formulation and numerical strategy for the simulation of geometrically nonlinear structures. First, a non-canonical Hamiltonian (Poisson) formulation is introduced by including the dynamics of the stress tensor.…
Atomistic spin dynamics simulations provide valuable information about the energy spectrum of magnetic materials in different phases, allowing one to identify instabilities and the nature of their excitations. However, the time cost of…
We consider the numerical approximation of the inertial Landau-Lifshitz-Gilbert equation (iLLG), which describes the dynamics of the magnetization in ferromagnetic materials at subpicosecond time scales. We propose and analyze two fully…
Variational algorithms are a promising paradigm for utilizing near-term quantum devices for modeling electronic states of molecular systems. However, previous bounds on the measurement time required have suggested that the application of…
We consider the numerical approximation of a continuum model of antiferromagnetic and ferrimagnetic materials. The state of the material is described in terms of two unit-length vector fields, which can be interpreted as the magnetizations…
Models of interacting many-body quantum systems that may realize new exotic phases of matter, notably quantum spin liquids, are challenging to study using even state-of-the-art classical methods such as tensor network simulations. Quantum…
The self-healing diffusion Monte Carlo algorithm (SHDMC) [Phys. Rev. B {\bf 79}, 195117 (2009), {\it ibid.} {\bf 80}, 125110 (2009)] is shown to be an accurate and robust method for calculating the ground state of atoms and molecules. By…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
The logarithm-determinant is an widely-present operation in many areas of physics and computer science. Derivatives of the logarithm-determinant compute physically relevant quantities in statistical physics models, quantum field theories,…
We present a formalism for the calculation of multi-particle one-loop amplitudes, valid for an arbitrary number N of external legs, and for massive as well as massless particles. A new method for the tensor reduction is suggested which…
Algebraic multigrid (AMG) is often an effective solver for symmetric positive definite (SPD) linear systems resulting from the discretization of general elliptic PDEs, or the spatial discretization of parabolic PDEs. However, convergence…
Simulating the dynamics of charged particles in quasi-two-dimensional (quasi-2D) nanoconfined systems presents a significant computational challenge due to the long-range nature of electrostatic interactions and the geometric anisotropy. To…
Variational quantum algorithms hold great promise for unlocking the power of near-term quantum processors, yet high measurement costs, barren plateaus, and challenging optimization landscapes frequently hinder them. Here, we introduce…
We introduce a hybrid quantum-classical algorithm, the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. Derived from the localized active space unitary coupled cluster (LAS-UCCSD) method,…
Variational hybrid quantum-classical algorithms are promising candidates for near-term implementation on quantum computers. In these algorithms, a quantum computer evaluates the cost of a gate sequence (with speedup over classical cost…
In this work, we present the study of an atomic layer deposition (ALD) of zirconium by means of a quantum computation on an emulator representing the features of an architecture based on qubits implemented on carbon nanotubes. ALD process…
The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that…
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…