Related papers: Correlation-consistent Gaussian basis sets for sol…
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…
Mixture models, such as Gaussian mixture models, are widely used in machine learning to represent complex data distributions. A key challenge, especially in high-dimensional settings, is to determine the mixture order and estimate the…
We study the problem of constructing coresets for clustering problems with time series data. This problem has gained importance across many fields including biology, medicine, and economics due to the proliferation of sensors facilitating…
The Woods-Saxon basis has achieved great success in both nonrelativistic and covariant density functional theories in recent years. Due to its nonanalytical nature, however, applications of the Woods-Saxon basis are numerically complicated…
This thesis studies the pseudoscalar Higgs boson production via gluon fusion in the EFT framework in a CP-conserving model. First, it presents the di-pseudoscalar Higgs boson production cross-section via gluon fusion till NNLO with the…
Recent work has deployed linear combinations of unitaries techniques to reduce the cost of fault-tolerant quantum simulations of correlated electron models. Here, we show that one can sometimes improve upon those results with optimized…
It is well-known that polynomial reproduction is not possible when approximating with Gaussian kernels. Quasi-interpolation schemes have been developed which use a finite number of Gaussians at different scales, which then reproduce…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
Boson condensation in topological quantum field theories (TQFT) has been previously investigated through the formalism of Frobenius algebras and the use of vertex lifting coefficients. While general, this formalism is physically opaque and…
The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
We formulate a bosonic dynamical mean-field theory (B-DMFT) which provides a comprehensive, thermodynamically consistent framework for the theoretical investigation of correlated lattice bosons. The B-DMFT is applicable for arbitrary values…
Confirmation bias, the tendency to interpret information in a way that aligns with one's preconceptions, can profoundly impact scientific research, leading to conclusions that reflect the researcher's hypotheses even when the observational…
In this paper, we utilize a concatenation scheme to construct new families of quantum error correction codes achieving the quantum Gilbert-Varshamov (GV) bound asymptotically. We concatenate alternant codes with any linear code achieving…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
We demonstrate that it is possible to construct operators that stabilize the constraint-satisfying subspaces of computational problems in their Ising representations. We provide an explicit recipe to construct unitaries and associated…
This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small and medium-sized molecules. The pcSseg-n series of basis sets…
There are many ways to numerically represent of chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space (atomic orbitals), in momentum-space (plane waves), or in both components of…