Related papers: Factorized structure of the long-range two-electro…
Compound-tunable embedding potential (CTEP) method is proposed. A fragment of some chemical compound, "main cluster" in the present paper, is limited by boundary anions such that the nearest environmental atoms are cations. The CTEP method…
Channel interpolation is an essential technique for providing high-accuracy estimation of the channel state information (CSI) for wireless systems design where the frequency-space structural correlations of multi-antenna channel are…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major…
Quantum entanglement provides a novel way to test short distance physics in the non-relativistic regime. We will provide a protocol to {\it potentially} test new physics by bringing two charged massive particle interferometers adjacent to…
In finite many-body quantum systems such as nuclei, atoms, mesoscopic systems like quantum dots and small metallic grains, interacting spin systems modeling quantum computing core and BEC, the interparticle interactions are essentially…
Using the specific model of a system of like charged ions confined between two planar like charged surfaces, we compare the predictions for the energy and density profile of four simulation methods available to treat the long range Coulomb…
The two-particle irreducible (2PI) effective action theories are employed to study the strongly fluctuating electron systems, under the formalism of the two-dimensional Hubbard model. We obtain the corresponding quantum 2PI effective action…
We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for Ne, H$_2$O, and N$_2$. The initiator…
Tensor-based discrete density estimation requires flexible modeling and proper divergence criteria to enable effective learning; however, traditional approaches using $\alpha$-divergence face analytical challenges due to the $\alpha$-power…
Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which…
Based upon the fast computation of the coefficients of the interpolation polynomials at Chebyshev-type points by FFT, DCT and IDST, respectively, together with the efficient evaluation of the modified moments by forwards recursions or by…
We investigate the effect of long-range Coulomb interaction on the two-electron scattering in the integer quantum Hall regime at bulk filling factor 2. A parallel version of the Split-Step Fourier method evolves the exact two-particle wave…
A cardinal obstacle to performing quantum-mechanical simulations of strongly-correlated matter is that, with the theoretical tools presently available, sufficiently-accurate computations are often too expensive to be ever feasible. Here we…
The treatment of high-dimensional problems such as the Schr\"odinger equation can be approached by concepts of tensor product approximation. We present general techniques that can be used for the treatment of high-dimensional optimization…
Achieving an accurate description of fermionic systems typically requires considerably many more orbitals than fermions. Previous resource analyses of quantum chemistry simulation often failed to exploit this low fermionic number…
Tucker decomposition is proposed to reduce the memory requirement of the far-fields in the fast multipole method (FMM)-accelerated surface integral equation simulators. It is particularly used to compress the far-fields of FMM groups, which…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…