Related papers: A cubic scaling algorithm for excited states calcu…
The Quasiparticle Random Phase Approximation equations are solved taking into account the Pauli Principle at the expectation value level, and allowing changes in the mean field occupation numbers to minimize the energy while having the…
In quantum algorithms discovered so far for simulating scattering processes in quantum field theories, state preparation is the slowest step. We present a new algorithm for preparing particle states to use in simulation of Fermionic Quantum…
Sparse Principal Component Analysis (SPCA) is a fundamental technique for dimensionality reduction, and is NP-hard. In this paper, we introduce a randomized approximation algorithm for SPCA, which is based on the basic SDP relaxation. Our…
Particle-number projection within the Lipkin-Nogami (LN) method is applied to the self-consistent quasiparticle random-phase approximation (SCQRPA), which is tested in an exactly solvable multi-level pairing model. The SCQRPA equations are…
We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived…
In this work, we extend the Piris natural orbital functionals (PNOFs) to excited states by coupling their reconstructed second-order reduced density matrices with the extended random-phase approximation (ERPA). We have named the general…
High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on…
We develop Random Batch Methods for interacting particle systems with large number of particles. These methods use small but random batches for particle interactions, thus the computational cost is reduced from $O(N^2)$ per time step to…
We check the accuracy of the constrained random phase approximation (cRPA) downfolding scheme by considering one-dimensional two- and three-orbital Hubbard models with a target band at the Fermi level and one or two screening bands away…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
We present a general approach to converge excited state solutions to any quantum chemistry orbital optimization process, without the risk of variational collapse. The resulting Square Gradient Minimization (SGM) approach only requires…
We present a new algorithm which is named the Dynamical Functional Particle Method, DFPM. It is based on the idea of formulating a finite dimensional damped dynamical system whose stationary points are the solution to the original…
Solving linear systems of equations is a frequently encountered problem in machine learning and optimisation. Given a matrix $A$ and a vector $\mathbf b$ the task is to find the vector $\mathbf x$ such that $A \mathbf x = \mathbf b$. We…
The recent extensions of the covariant energy density functional theory with the quasiparticle-vibration coupling (QVC) are reviewed. Formulation of the Quasiparticle Random Phase Approximation (QRPA) in the relativistic framework is…
The Exact Regularized Point Particle (ERPP) method is extended to treat the interphase momentum coupling between particles and fluid in the presence of walls by accounting for the vorticity generation due to the particles close to solid…
We give a rigorous and self-contained analysis of the Grover--Rudolph quantum state-preparation algorithm, which encodes a probability distribution $\{p_k\}$ as an $n$-qubit amplitude state $\sum_k\sqrt{p_k}\ket{k}$ via a hierarchy of…
Configuration-interaction-type calculations on electronic and vibrational structure are often the method of choice for the reliable approximation of many-particle wave functions and energies. The exponential scaling, however, limits their…
Charged particle tracking has played a key role in the development of particle physics, particularly for understanding phenomena involving short-lived particles precisely. As a platform for high-resolution charged particle tracking, an…
We design an algorithm for computing the $p$-curvature of a differential system in positive characteristic $p$. For a system of dimension $r$ with coefficients of degree at most $d$, its complexity is $\softO (p d r^\omega)$ operations in…