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This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
In this work, we present two numerical methods to approximate solutions of systems of dissipative sine-Gordon equations that arise in the study of one-dimensional, semi-infinite arrays of Josephson junctions coupled through superconducting…
In this paper, we propose a descent method for composite optimization problems with linear operators. Specifically, we first design a structure-exploiting preconditioner tailored to the linear operator so that the resulting preconditioned…
Coupled cluster Green's function (CCGF) approach has drawn much attention in recent years for targeting the molecular and material electronic structure problems from a many-body perspective in a systematically improvable way. Here, we will…
This paper proposes a novel higher-order multi-scale (HOMS) computational method, which is highly targeted for efficient, high-accuracy and low-computational-cost simulation of hygro-thermo-mechanical (H-T-M) coupling problems in…
Some notable systems, such as room-temperature superconductors and materials for controlled nuclear fusion, require an accurate description of finite-temperature quantum matter. Stochastic path integral methods are finite-temperature and…
As a mesh-free method, smoothed particle hydrodynamics (SPH) has been widely used for modeling and simulating fluid-structure interaction (FSI) problems. While the kernel gradient correction (KGC) method is commonly applied in structural…
In this paper, we propose a modified nonlinear conjugate gradient (NCG) method for functions with a non-Lipschitz continuous gradient. First, we present a new formula for the conjugate coefficient \beta_k in NCG, conducting a search…
A simple ``brute-force'' parallelisation procedure for the computational implementation of high-order coupled cluster method (CCM) calculations is presented here. This approach is investigated and illustrated by an application of high-order…
The need for large-scale electronic structure calculations arises recently in the field of material physics and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate 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…
We describe in detail how to implement a coarse-grained hybrid Molecular Dynamics and Stochastic Rotation Dynamics simulation technique that captures the combined effects of Brownian and hydrodynamic forces in colloidal suspensions. The…
We present a new general relativistic (GR) code for hydrodynamic supernova simulations with neutrino transport in spherical and azimuthal symmetry (1D/2D). The code is a combination of the CoCoNuT hydro module, which is a Riemann-solver…
The constrained gradient method (CGM) has recently been proposed to solve convex optimization and monotone variational inequality (VI) problems with general functional constraints. While existing literature has established convergence…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
Classifying structural variability in noisy projections of biological macromolecules is a central problem in Cryo-EM. In this work, we build on a previous method for estimating the covariance matrix of the three-dimensional structure…
Numerically exact continuous-time Quantum Monte Carlo algorithm for finite fermionic systems with non-local interactions is proposed. The scheme is particularly applicable for general multi-band time-dependent correlations since it does not…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
In this paper, we study the nuclear gradients of heat bath configuration interaction self-consistent field (HCISCF) wave functions and use them to optimize molecular geometries for various molecules. We show that the HCISCF nuclear…
An efficient surface integral equation-based method is proposed for the analysis of electromagnetic scattering from multilayered media containing complex periodic inclusions. The proposed method defines equivalent currents at the interfaces…