Abstract The energy and properties of a many-electron atom or molecule may be directly computed from a variational optimization of a two-electron reduced density matrix (2-RDM) that is constrained to represent many-electron quantum systems. In this paper we implement a variational 2-RDM method with a representability constraint, known as the T2 condition. The optimization of the 2-RDM is perfor...

12:30 Lunch and networking 13:30 Welcome and introductions 13:45 Overview of 3DP-RDM 14:00 The enabling role of 3DP in redistributed manufacturing: A total cost model 14:45 OPTIMOS PRIME: Organising Production Technology Into MOst Responsive States 3D PRInt Machine Enabled Networks 15:30 Refreshments and networking 16:00 Investigating the Impact of CAD Data Transfer Standards for 3DP-RDM 16:45 ...

The Ca2+ dependence of the kinetics and light sensitivity of light-activated phosphodiesterase was studied with a pH assay in toad and bovine rod disk membranes (RDM), and in a reconstituted system containing GTP-binding protein, phosphodiesterase and rhodopsin kinase. Three statistics, peak hydrolytic velocity, turnoff time, and time to peak velocity, were measured. ATP decreased phosphodieste...

It has been a long-time dream in electronic structure theory in physical chemistry/chemical physics to compute ground state energies of atomic and molecular systems by employing a variational approach in which the two-body reduced density matrix (RDM) is the unknown variable. Realization of the RDM approach has benefited greatly from recent developments in semidefinite programming (SDP). We pre...

Employing the variational approach having the two-body reduced density matrix (RDM) as variables to compute the ground state energies of atomic-molecular systems has been a long time dream in electronic structure theory in chemical physics/physical chemistry. Realization of the RDM approach has benefited greatly from recent developments in semidefinite programming (SDP). We present the actual s...

The uncertainty theory solves problems with uncertain data. Often to perform arithmetic operations on uncertain data, the calculations on intervals are necessary. Interval arithmetic uses traditional mathematics in the calculations on intervals. There are many methods that solve the problems of uncertain data presented in the form of intervals, each of them can give in some cases different resu...

We describe a method to obtain the reduced density matrix (RDM) correct up to second order in system-bath coupling in nonequilibrium steady-state situations. The RDM is obtained via a scheme based on analytic continuation, using the time-local Redfield-like quantum master equation, which was earlier used by the same authors [J. Chem. Phys. 136, 194110 (2012)] to obtain the correct thermal equil...

The Reverse Monte Carlo (RMC) method involves usually one or several thousands atoms, and modelling may start from random atomic positions. The Rietveld for disordered material (RDM) method needs a crystal structure as starting mean model, with hardly more than 20 independent atoms. The two methods are reconciled when a satisfying RDM model, enlarged by multiplying the cell axes, is subjected t...