Related papers: An O(N) quasi-Ewald splitting method for nanoconfi…
Analyzing the properties of entanglement in many-particle spin-1/2 systems is generally difficult because the system's Hilbert space grows exponentially with the number of constituent particles, $N$. Fortunately, it is still possible to…
We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
We propose an optimal entanglement concentration protocol (ECP) for nonlocal N-electron systems in a partially entangled pure state, resorting to charge detection and the projection measurement on an additional electron. For each nonlocal…
The quasi-2D electrostatic systems, characterized by periodicity in two dimensions with a free third dimension, have garnered significant interest in many fields. We apply the sum-of-Gaussians (SOG) approximation to the Laplace kernel,…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
Spin properties of two interacting electrons in a quantum dot (QD) embedded in a nanowire with controlled aspect ratio and longitudinal magnetic fields are investigated by using a configuration interaction (CI) method and exact…
We provide an explicit recursive divide and conquer approach for simulating quantum dynamics and derive a discrete first quantized non-relativistic QED Hamiltonian based on the many-particle Pauli Fierz Hamiltonian. We apply this recursive…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
We analyze the problem of determining the electronic ground state within O(N) schemes, focusing on methods in which the total energy is minimized with respect to the density matrix. We note that in such methods a crucially important…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
We study numerical methods for dissipative particle dynamics (DPD), which is a system of stochastic differential equations and a popular stochastic momentum-conserving thermostat for simulating complex hydrodynamic behavior at mesoscales.…
We study the computational complexity of approximately computing the partition function of a spin system. Techniques based on standard counting-to-sampling reductions yield $\tilde{O}(n^2)$-time algorithms, where $n$ is the size of the…
The spatial structure of an ultra-low emittance electron bunch in a plasma wakefield blowout regime is studied. The full Li\'{e}nard-Wiechert potentials are considered for mutual inter-particle interactions in the framework of the…
The evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type techniques. A model charge density is introduced, that cancels…
Estimating expectation values on near-term quantum computers often requires a prohibitively large number of measurements. One widely-used strategy to mitigate this problem has been to partition an operator's Pauli terms into sets of…
We show that the entanglement structure of quantum many-body states defines a natural and optimal distributed representation for their simulation. An arbitrary entanglement cut induces a bipartite decomposition of the wavefunction, mapping…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh Ewald (PME), an O(Nlog(N)) algorithm that uses Fast Fourier Transforms (FFTs) or, alternatively, on O(N) Fast Multipole Methods (FMM)…
We present novel coupling schemes for partitioned multi-physics simulation that combine four important aspects for strongly coupled problems: implicit coupling per time step, fast and robust acceleration of the corresponding iterative…