相关论文: Removing External Degrees of Freedom from Transiti…
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
Aims. With the purpose of determining the orbital parameters of exoplanetary systems from observational data, we have developed a software, named TRADES (TRAnsits and Dynamics of Exoplanetary Systems), to simultaneously fit observed radial…
A method is presented that can find the global minimum of very complex condensed matter systems. It is based on the simple principle of exploring the configurational space as fast as possible and of avoiding revisiting known parts of this…
Design-space dimensionality reduction is essential to mitigate the cost of high-fidelity simulation-based optimization, especially when dealing with high-dimensional geometric parameterizations. Traditional linear techniques, such as…
We present a scheme improving the minimum-mode following method for finding first order saddle points by confining the displacements of atoms to the subset of those subject to the largest force. By doing so it is ensured that the…
The calculation of two- and four-particle observables is addressed within the framework of the truncated polynomial expansion method (TPEM). The TPEM replaces the exact diagonalization of the one-electron sector in models for fermions…
This paper proposes a finite element method for solving the periodic steady-state problem for the scalar-valued and vector-valued Poisson equations, a simple reduction model of the Maxwell equations under the Coulomb gauge. Introducing a…
Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drug binding free energy or the ligand solvation free energy. Due to the sampling inefficiency, FEP is often employed…
We introduce a new variant of Nodal Virtual Element spaces that mimics the "Serendipity Finite Element Methods" (whose most popular example is the 8-node quadrilateral) and allows to reduce (often in a significant way) the number of…
In this paper, we study how to find rational motions that move a line along a given rational ruled surface. Our goal is to find motions with the lowest possible degree using dual quaternions. While similar problems for point trajectories…
Low-energy experiments which would identify departures from the Standard Model (SM) rely either on the unexpected observation of symmetry breaking, such as of CP or B, or on an observed significant deviation from a precise SM prediction. We…
We propose an enhanced machine learning method to calculate the ground state of two-body systems. By extending the original method [Naito, Naito, and Hashimoto, Phys. Rev. Research 5, 033189 (2023)], the present method enables consideration…
Force-based algorithms for $\mathit{\text{ab initio}}$ atomic structure relaxation, such as conjugate gradient methods, usually get stuck in the line minimization processes along search directions, where expensive $\mathit{\text{ab…
Many important problems in science and engineering require solving the so-called parametric partial differential equations (PDEs), i.e., PDEs with different physical parameters, boundary conditions, shapes of computation domains, etc.…
The simulation of partial differential equations is a central subject of numerical analysis and an indispensable tool in science, engineering and related fields. Existing approaches, such as finite elements, provide (highly) efficient tools…
We present a collection of algorithms which utilize dimensional reduction to perform mesh refinement and study possibly singular solutions of time-dependent partial differential equations. The algorithms are inspired by constructions used…
We present a comprehensive pedagogical introduction to the dimensional reduction protocol (DRP), a versatile framework for analyzing instabilities and critical points in interacting fermionic systems. The DRP simplifies the study of…
Gradient-related first-order methods have become the workhorse of large-scale numerical optimization problems. Many of these problems involve nonconvex objective functions with multiple saddle points, which necessitates an understanding of…