Related papers: Electronic Structure Calculatins and the Ising Mac…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
We formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
One of the main bottlenecks in solving combinatorial optimization problems with quantum annealers is the qubit connectivity in the hardware. A possible solution for larger connectivty is minor embedding. This techniques makes the…
We study Bosonic representation of spin Ising model with the application of simulating two level systems using continuous variable quantum processors. We decompose the time evolution of spin systems into a sequence of continuous variable…
Efficient simulation of strongly correlated electrons has become a routine tool in molecular electronic structure theory due to recent advances in approximate configuration interaction (CI) techniques. Nonetheless, the quantitative and…
A mixed Ising-Heisenberg spin system consisting of triangular XXZ-Heisenberg spin clusters assembled into a chain by alternating with Ising spins interacting to all three spins in the triangle is considered. The exact solution of the model…
Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure…
The Schroedinger equation is solved exactly within the Born-Oppenheimer approximation for a simulacrum of the $H_3^{++}$-ion. The ion is assumed to form an isosceles triangle and the ground state energy is obtained over its geometrical…
We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schr\"odinger equation with particular attention to the simplest polyatomic system, H$_3^+$. Shortcomings and advantages are discussed…
The hydrogen molecule can be used for determination of physical constants and for improved tests of the hypothetical long range force between hadrons, which requires a sufficiently accurate knowledge of the molecular levels. For this…
Four decades after Richard Feynman's famous remark, we have reached a stage at which nature can be simulated quantum mechanically. Quantum simulation is among the most promising applications of quantum computing. However, like many quantum…
A powerful existing technique for evaluating statistical mechanical quantities in two-dimensional Ising models is based on constructing a matrix representing the nearest neighbor spin couplings and then evaluating the Pfaffian of the…
Analog quantum simulation is emerging as a powerful tool for uncovering classically unreachable physics such as many-body real-time dynamics. A complete quantification of uncertainties is necessary in order to make precise predictions using…
At present, the task of searching for compounds with a high superconducting transition temperature is a very relevant scientific direction. Usually, the calculation of is carried out by numerically solving the system of Eliashberg…
Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in…
The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the harmonics written in terms of normalized Cartesian…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
The theory of spin models intersects with condensed matter physics, complex systems, graph theory, combinatorial optimization, computational complexity and neural networks. Many ensuing applications rely on the fact that complicated spin…