相关论文: Automatic code generation enables nuclear gradient…
Recent experimental progress in controlling neutral group-II atoms for optical clocks, and in the production of degenerate gases with group-II atoms has given rise to novel opportunities to address challenges in quantum computing and…
We propose a project for automatic representation and evaluation of helicity amplitudes we started to develop and explain it's main functioning principles.
Self-consistent approaches to superfluid many-fermion systems in 3-dimensions (and subsequent time-dependent approaches) require a large number of diagonalizations of very large dimension hermitian matrices, which results in enormous…
Doping compounds can be considered a perturbation to the nuclear charges in a molecular Hamiltonian. Expansions of this perturbation in a Taylor series, i.e. quantum alchemy, has been used in literature to assess millions of derivative…
We present a qutrit quantum computer design using trapped ions in the presence of a magnetic field gradient. The magnetic field gradient induces a "spin-spin" type coupling, similar to the J-coupling observed in molecules, between the…
The design of coordination compounds with target properties often requires years of continuous feedback loop between theory, simulations and experiments. In the case of magnetic molecules, this conventional strategy has indeed led to the…
We prove rich algebraic structures of the solution space for 2-layer neural networks with quadratic activation and $L_2$ loss, trained on reasoning tasks in Abelian group (e.g., modular addition). Such a rich structure enables…
(Abridged) Modern studies and industrial applications related to the design, radiation protection, and reliability of nuclear facilities, medical applications, as well as space research and exploration are relying on extensive simulations…
Sparse tensor networks are commonly used to represent contractions over sparse tensors. Tensor contractions are higher-order analogs of matrix multiplication. Tensor networks arise commonly in many domains of scientific computing and data…
UGA-SSMRPT2, the spin-free perturbative analogue of Mukerjee's State-Specific Multireference Coupled Cluster Theory (MkMRCC) is known to be successful for size-extensive and intruder-free construction of dissociation curves. This work…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
Nuclear structure theory has recently gone through a major renewal with the development of ab initio techniques that can be applied to a large number of atomic nuclei, well beyond the light sector that had been traditionally targeted in the…
Large scale numerical experiments are commonplace today in theoretical physics. The high performance algorithms described herein are the most compact, efficient methods known for representing and analyzing systems modeled well by sets or…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
We present a protocol for automated fitting of magnetic Moment Tensor Potential explicitly including magnetic moments in its functional form. For the fitting of this potential we use energies, forces, stresses, and magnetic forces (negative…
We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our…
Kitaev's toric code is an exactly solvable model with $\mathbb{Z}_2$-topological order, which has potential applications in quantum computation and error correction. However, a direct experimental realization remains an open challenge.…
We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present…
Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…
We show how to resolve coherent low-energy features embedded in a broad high-energy background by use of a fully self-consistent calculation for composite particle operators. The method generalizes the formulation of Roth, which linearizes…