相关论文: $GW$100: a plane wave perspective for small molecu…

This review is focused on tests of Einstein's theory of general relativity with gravitational waves that are detectable by ground-based interferometers and pulsar-timing experiments. Einstein's theory has been greatly constrained in the…

Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined…

We present a systematic study of likelihood functions used for Stochastic Gravitational Wave Background (SGWB) searches. By dividing the data into many short segments, one customarily takes advantage of the Central Limit Theorem to justify…

In nuclear and particle physics, reconciling sophisticated simulations with experimental data is vital for understanding complex systems like the Quark Gluon Plasma (QGP) generated in heavy-ion collisions. However, computational demands…

We study deterministic approximations of the Gaussian two-user multiple access wiretap channel (G-MAC-WT) and the Gaussian wiretap channel with a helper (G-WT-H). These approximations enable results beyond the recently shown 2/3 and 1/2…

Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare…

Coupling to longitudinal modes of thin spherical shells, under Gaussian-beam illumination, was explored with a theoretical method based on Fourier-optics analysis and vector spherical harmonics. The illumination frequency band was fixed…

We derive a low-scaling $G_0W_0$ algorithm for molecules, using pair atomic density fitting (PADF) and an imaginary time representation of the Green's function and describe its implementation in the Slater type orbital (STO) based Amsterdam…

Around the globe several observatories are seeking the first direct detection of gravitational waves (GWs). These waves are predicted by Einstein's General Theory of Relativity [Einstein, A., Annalen der Physik 49, 769-822 (1916)] and are…

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…

The recent data release of ESA's Planck mission together with earlier WMAP releases provide the first opportunity to compare high resolution full sky Cosmic Microwave Background temperature anisotropy maps. To quantify the coherence of…

This review is focused on tests of Einstein's theory of General Relativity with gravitational waves that are detectable by ground-based interferometers and pulsar timing experiments. Einstein's theory has been greatly constrained in the…

Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple…

The Wilkinson Microwave Anisotropy Probe (WMAP) has mapped the full sky in Stokes I, Q, and U parameters at frequencies 23, 33, 41, 61, and 94 GHz. We detect correlations between the temperature and polarization maps significant at more…

Recent advancements in optical tweezers enable the trapping of arbitrary numbers of neutral atoms and molecules, even arrays of tweezers with variable geometry can be realized. These fascinating breakthroughs require novel full-dimensional…

Simulating vibronic spectra is a central task in physical chemistry, offering insight into important properties of molecules. Recently, it has been experimentally demonstrated that photonic platforms based on Gaussian boson sampling (GBS)…

Recent advances in laser technology have enabled tremendous progress in photochemistry, at the heart of which is the breaking and formation of chemical bonds. Such progress has been greatly facilitated by the development of accurate…

Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full…

The 1%-accurate calculations of the van der Waals interaction between an atom and a cavity wall are performed in the separation region from 3 nm to 150 nm. The cases of metastable He${}^{\ast}$ and Na atoms near the metal, semiconductor or…

We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…