Related papers: Automatic code generation enables nuclear gradient…
Motivated by recent progress on the correspondence between string theory on anti-de Sitter space and conformal field theory, we address the question of constructing space-time N extended superconformal algebras on the boundary of AdS_3.…
We construct quantum error-correcting codes that embed a finite-dimensional code space in the infinite-dimensional Hilbert state space of rotational states of a rigid body. These codes, which protect against both drift in the body's…
In atomic, molecular, and nuclear physics, the method of complex coordinate rotation is a widely used theoretical tool for studying resonant states. Here, we propose a novel implementation of this method based on the gradient optimization…
Several quantities important in condensed matter physics, quantum information, and quantum chemistry, as well as quantities required in meta-optimization of machine learning algorithms, can be expressed as gradients of implicitly defined…
An efficient integral library Libcint was designed to automatically implement general integrals for Gaussian-type scalar and spinor basis functions. The library can handle arbitrary integral expressions on top of $\mathbf{p}$, $\mathbf{r}$…
Automatic assessment of code, in particular to support education, is an important feature included in several Learning Management Systems (LMS), at least to some extent. Several kinds of assessments can be designed, such as exercises asking…
The field of artificial neural networks is expected to strongly benefit from recent developments of quantum computers. In particular, quantum machine learning, a class of quantum algorithms which exploit qubits for creating trainable neural…
We continue the exploration of the consistency of a modified-gravity theory that generalizes General Relativity by including a dynamical torsion in addition to the dynamical metric. The six-parameter theory we consider was found to be…
Quantum circuit testing is essential for detecting potential faults in realistic quantum devices, while the testing process itself also suffers from the inexactness and unreliability of quantum operations. This paper alleviates the issue by…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
Recent progress in large-scale language models has enabled breakthroughs in previously intractable computer programming tasks. Prior work in meta-learning and neural architecture search has led to substantial successes across various task…
Numerically robust algorithmic formulations suitable for rate-independent crystal plasticity are presented. They cover classic local models as well as gradient-enhanced theories in which the gradients of the plastic slips are incorporated…
Starting from a parameterisation of the quantum effective action for gravity we calculate correlation functions for observable quantities. The resulting templates allow to reverse-engineer the couplings describing the effective dynamics…
A detailed formulation of the relativistic plane-wave Born approximation for inelastic collisions of charged particles with free atoms and positive ions is presented. The wave functions of the target atom or ion are calculated from a…
Using Numerical Stochastic Perturbation Theory (NSPT), we calculate the static self-energy of SU(3) gauge theory up to order \alpha^{20}. Simulations on a large set of different lattice volumes allow for a careful treatment of finite size…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
We present our latest contributions in terms of mathematical modeling and algorithm development for the global optimization of the ACOPF problem. These contributions allow us to close the optimality gap on a number of open instances in the…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We study two-dimensional conformal field theories (CFTs) with boundaries via the conformal bootstrap. We derive a positive semi-definite program from crossing symmetry of three observables: the annulus partition function, the two-point…