Related papers: Low-order Scaling $G_0W_0$ by Pair Atomic Density …
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficulty in computing the inverse dielectric matrix. To address…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
The dielectric response function and its inverse are crucial physical quantities in materials science. We propose an accurate and efficient strategy to invert the dielectric function matrix. The GW approximation, a powerful approach to…
Amorphous molecular solids offer a promising alternative to inorganic semiconductors, owing to their mechanical flexibility and solution processability. The packing structure of these materials plays a crucial role in determining their…
In this study, we develop an extended implicit moment method, namely, a coupled high-order low-order (HOLO) method and apply it to the electromagnetic Vlasov-Darwin model. The high-order (HO) system evolves particles in a manner that…
Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…
Zeroth-Order (ZO) optimization has emerged as a promising solution for fine-tuning LLMs under strict memory constraints, as it avoids the prohibitive memory cost of storing activations for backpropagation. However, existing ZO methods…
The GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed phase materials to be studied. However, the…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
$G_0W_0$ calculations for predicting vertical ionization potentials (IPs) and electron affinities of molecules and clusters are known to show a significant dependence on the density functional theory (DFT) starting point. A number of…
This paper describes the numerical implementation in a high-performance computing environment of an open-source library for model order reduction in fluid dynamics. This library, called pyLOM, contains the algorithms of proper orthogonal…
Low-bit forward evaluation is an attractive route to memory-efficient zeroth-order (ZO) adaptation: the optimizer needs only scalar losses, and the model can be queried near deployment precision. The obstacle is that a quantized ZO query is…
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…
We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of…
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…
We present an algorithm to compute Green's functions on quantum computers for interacting electron systems, which is a challenging task on conventional computers. It uses a continued fraction representation based on the Lanczos method,…
Highly size-asymmetrical fluid mixtures arise in a variety of physical contexts, notably in suspensions of colloidal particles to which much smaller particles have been added in the form of polymers or nanoparticles. Conventional schemes…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…