Related papers: Diabatic Hamiltonian matrix elements made simple
We develop a method to compute the $H^2$-conforming finite element approximation to planar fourth order elliptic problems without having to implement $C^1$ elements. The algorithm consists of replacing the original $H^2$-conforming scheme…
Transitionless quantum driving achieves adiabatic evolution in a hurry, using a counter-diabatic Hamiltonian to stifle non-adiabatic transitions. Here this strategy is cast in terms of a generator of adiabatic transport, leading to a…
Electronic structure methods that exploit nonorthogonal Slater determinants face the challenge of efficiently computing nonorthogonal matrix elements. In a recent publication, H. G. A. Burton, J. Chem. Phys. 154, 144109 (2021), I introduced…
A method is suggested to obtain solutions of the various quantum optical Hamiltonians in the framework of the asymptotic iteration method. We extend the notion of asymptotic iteration method to solve the 2 \times 2 matrix Hamiltonians. On a…
We provide an algorithm that computes a set of generators for any complete ideal in a smooth complex surface. More interestingly, these generators admit a presentation as monomials in a set of maximal contact elements associated to the…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
Adiabatic quantum computing is a universal model for quantum computing whose implementation using a gate-based quantum computer requires depths that are unreachable in the early fault-tolerant era. To mitigate the limitations of near-term…
Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential…
Gate-based quantum computers can in principle simulate the adiabatic dynamics of a large class of Hamiltonians. Here we consider the cyclic adiabatic evolution of a parameter in the Hamiltonian. We propose a quantum algorithm to estimate…
The nonadiabatic transition probabilities in the two-level systems are calculated analytically by using the monodromy matrix determining the global feature of the underlying differential equation. We study the time-dependent 2x2 Hamiltonian…
We present an equation generator algorithm that utilizes second-quantized operators in normal order with respect to a correlated or non-correlated reference and the corresponding Wick theorem. The algorithm proposed here, written with…
The efficient implementation of matrix arithmetic operations underpins the speedups of many quantum algorithms. We develop a suite of methods to perform matrix arithmetics -- with the result encoded in the off-diagonal blocks of a…
We propose a new framework of Hessian-free force-gradient integrators that do not require the analytical expression of the force-gradient term based on the Hessian of the potential. Due to that the new class of decomposition algorithms for…
Counterdiabatic driving realizes parameter displacement of an energy eigenstate of a given parametrized Hamiltonian using the adiabatic gauge potential. In this paper, we propose a universal method of digitized counterdiabatic driving,…
A new theoretical method is developed to solve the two-body bound-state Dirac equation for positronium. Only Coulomb potential was included in the Dirac Hamiltonian. It is shown that the two-body Dirac Hamiltonian can be written in the…
In quantum mechanics the time operator $\Theta$ satisfies the commutation relation $[\Theta,H]=i$, and thus it may be thought of as being canonically conjugate to the Hamiltonian $H$. The time operator associated with a given Hamiltonian…
Hamiltonian Monte Carlo (HMC) is a state of the art method for sampling from distributions with differentiable densities, but can converge slowly when applied to challenging multimodal problems. Running HMC with a time varying Hamiltonian,…
We consider secular perturbations of nearly Keplerian two-body motion under a perturbing potential that can be approximated to sufficient accuracy by expanding it to second order in the coordinates. After averaging over time to obtain the…
We develop a general approach for monitoring and controlling evolution of open quantum systems. In contrast to the master equations describing time evolution of density operators, here, we formulate a dynamical equation for the evolution of…
The paper presents a two-dimensional geometrically nonlinear formulation of a beam element that can accommodate arbitrarily large rotations of cross sections. The formulation is based on the integrated form of equilibrium equations, which…