/** * Variational Quantum Eigensolver (VQE) * * Hybrid quantum-classical algorithm for finding ground state energies * and solving optimization problems through Hamiltonian minimization. * * Applications: Molecular simulation, Portfolio optimization, Machine learning */ import { create, all } from 'mathjs'; import type { MathJsStatic } from 'mathjs'; const math = create(all) as MathJsStatic; export interface VQEConfig { numQubits: number; ansatzType: 'hardware-efficient' | 'uccsd' | 'custom'; ansatzDepth: number; maxIterations: number; optimizer: 'gradient-descent' | 'adam' | 'cobyla'; learningRate: number; tolerance: number; } export interface Hamiltonian { pauliStrings: PauliString[]; // e.g., [{pauli: 'XYZZ', coeff: 0.5}, ...] } export interface PauliString { pauli: string; // String of I, X, Y, Z operators coefficient: number; } export interface VQEResult { groundStateEnergy: number; optimalParameters: number[]; groundState: Complex[]; iterations: number; converged: boolean; energyHistory: number[]; executionTime: number; } export interface Complex { re: number; im: number; } /** * VQE Solver for Hamiltonian ground state problems */ export class VQESolver { private config: VQEConfig; private hamiltonian: Hamiltonian; private parameterHistory: number[][] = []; private energyHistory: number[] = []; constructor(config: VQEConfig, hamiltonian: Hamiltonian) { this.config = config; this.hamiltonian = hamiltonian; } /** * Run VQE optimization to find ground state */ async solve(): Promise { const startTime = Date.now(); // Initialize variational parameters const numParams = this.getNumParameters(); let params = Array(numParams).fill(0).map(() => Math.random() * 2 * Math.PI); let bestEnergy = Infinity; let bestParams: number[] = []; let bestState: Complex[] = []; let converged = false; // Adam optimizer state (if using Adam) const adamState = this.initializeAdamState(numParams); for (let iter = 0; iter < this.config.maxIterations; iter++) { // Prepare quantum state with ansatz const state = this.prepareAnsatz(params); // Compute expectation value of Hamiltonian const energy = this.computeHamiltonianExpectation(state); this.energyHistory.push(energy); this.parameterHistory.push([...params]); if (energy < bestEnergy) { bestEnergy = energy; bestParams = [...params]; bestState = [...state]; } // Check convergence if (iter > 0 && Math.abs(energy - this.energyHistory[iter - 1]) < this.config.tolerance) { converged = true; break; } // Update parameters using selected optimizer params = this.updateParameters(params, state, adamState, iter); } const executionTime = Date.now() - startTime; return { groundStateEnergy: bestEnergy, optimalParameters: bestParams, groundState: bestState, iterations: this.energyHistory.length, converged, energyHistory: this.energyHistory, executionTime }; } /** * Get number of parameters for chosen ansatz */ private getNumParameters(): number { switch (this.config.ansatzType) { case 'hardware-efficient': // Each layer has n rotations + n-1 entangling gates return this.config.numQubits * this.config.ansatzDepth * 2; case 'uccsd': // UCCSD has O(n^4) parameters for n qubits const n = this.config.numQubits; return n * (n - 1) / 2 + n * (n - 1) * (n - 2) * (n - 3) / 8; default: return this.config.numQubits * this.config.ansatzDepth; } } /** * Prepare quantum state using variational ansatz */ private prepareAnsatz(params: number[]): Complex[] { const n = this.config.numQubits; const dim = Math.pow(2, n); // Initialize to |0⟩^n let state: Complex[] = Array(dim).fill({ re: 0, im: 0 }); state[0] = { re: 1, im: 0 }; switch (this.config.ansatzType) { case 'hardware-efficient': state = this.applyHardwareEfficientAnsatz(state, params); break; case 'uccsd': state = this.applyUCCSDAnsatz(state, params); break; default: state = this.applyCustomAnsatz(state, params); } return state; } /** * Apply hardware-efficient ansatz * Pattern: (Ry rotations) -> (CNOT ladder) repeated depth times */ private applyHardwareEfficientAnsatz(state: Complex[], params: number[]): Complex[] { const n = this.config.numQubits; let currentState = [...state]; let paramIdx = 0; for (let layer = 0; layer < this.config.ansatzDepth; layer++) { // Apply Ry rotations to all qubits for (let qubit = 0; qubit < n; qubit++) { currentState = this.applyRyRotation(currentState, qubit, params[paramIdx++]); } // Apply CNOT ladder for entanglement for (let qubit = 0; qubit < n - 1; qubit++) { currentState = this.applyCNOT(currentState, qubit, qubit + 1); } // Apply Rz rotations for (let qubit = 0; qubit < n; qubit++) { currentState = this.applyRzRotation(currentState, qubit, params[paramIdx++]); } } return currentState; } /** * Apply UCCSD (Unitary Coupled Cluster) ansatz * Used for molecular electronic structure */ private applyUCCSDAnsatz(state: Complex[], params: number[]): Complex[] { // Simplified UCCSD for demonstration const n = this.config.numQubits; let currentState = [...state]; let paramIdx = 0; // Single excitations: i -> a for (let i = 0; i < n / 2; i++) { for (let a = n / 2; a < n; a++) { const theta = params[paramIdx++]; currentState = this.applySingleExcitation(currentState, i, a, theta); } } // Double excitations: i,j -> a,b (simplified) for (let i = 0; i < n / 2 - 1; i++) { for (let j = i + 1; j < n / 2; j++) { for (let a = n / 2; a < n - 1; a++) { for (let b = a + 1; b < n; b++) { if (paramIdx < params.length) { const theta = params[paramIdx++]; currentState = this.applyDoubleExcitation(currentState, i, j, a, b, theta); } } } } } return currentState; } /** * Apply custom ansatz */ private applyCustomAnsatz(state: Complex[], params: number[]): Complex[] { // Default to hardware-efficient return this.applyHardwareEfficientAnsatz(state, params); } /** * Compute expectation value ⟨ψ|H|ψ⟩ */ private computeHamiltonianExpectation(state: Complex[]): number { let expectation = 0; for (const pauliTerm of this.hamiltonian.pauliStrings) { const pauliExpectation = this.computePauliExpectation(state, pauliTerm.pauli); expectation += pauliTerm.coefficient * pauliExpectation; } return expectation; } /** * Compute expectation of a Pauli string */ private computePauliExpectation(state: Complex[], pauliString: string): number { const transformedState = this.applyPauliString(state, pauliString); let expectation = 0; state.forEach((amp, idx) => { const transformedAmp = transformedState[idx]; expectation += amp.re * transformedAmp.re + amp.im * transformedAmp.im; }); return expectation; } /** * Apply Pauli string operator to state */ private applyPauliString(state: Complex[], pauliString: string): Complex[] { let result = [...state]; for (let qubit = 0; qubit < pauliString.length; qubit++) { const pauli = pauliString[qubit]; switch (pauli) { case 'X': result = this.applyPauliX(result, qubit); break; case 'Y': result = this.applyPauliY(result, qubit); break; case 'Z': result = this.applyPauliZ(result, qubit); break; case 'I': // Identity - do nothing break; } } return result; } /** * Update parameters using selected optimizer */ private updateParameters( params: number[], state: Complex[], adamState: AdamState, iteration: number ): number[] { const gradients = this.computeGradients(params); switch (this.config.optimizer) { case 'adam': return this.adamUpdate(params, gradients, adamState, iteration); case 'gradient-descent': return params.map((p, i) => p - this.config.learningRate * gradients[i]); case 'cobyla': return this.cobylaUpdate(params, gradients); default: return params.map((p, i) => p - this.config.learningRate * gradients[i]); } } /** * Compute gradients using parameter shift rule */ private computeGradients(params: number[]): number[] { const shift = Math.PI / 2; const gradients: number[] = []; for (let i = 0; i < params.length; i++) { const paramsPlus = [...params]; const paramsMinus = [...params]; paramsPlus[i] += shift; paramsMinus[i] -= shift; const statePlus = this.prepareAnsatz(paramsPlus); const stateMinus = this.prepareAnsatz(paramsMinus); const energyPlus = this.computeHamiltonianExpectation(statePlus); const energyMinus = this.computeHamiltonianExpectation(stateMinus); gradients.push((energyPlus - energyMinus) / 2); } return gradients; } // Gate operations private applyRyRotation(state: Complex[], qubit: number, angle: number): Complex[] { const dim = state.length; const newState = Array(dim).fill({ re: 0, im: 0 }); const cos = Math.cos(angle / 2); const sin = Math.sin(angle / 2); for (let idx = 0; idx < dim; idx++) { const flippedIdx = idx ^ (1 << qubit); const bit = (idx >> qubit) & 1; if (bit === 0) { newState[idx] = this.complexAdd( this.complexScale(state[idx], cos), this.complexScale(state[flippedIdx], sin) ); } else { newState[idx] = this.complexAdd( this.complexScale(state[flippedIdx], -sin), this.complexScale(state[idx], cos) ); } } return newState; } private applyRzRotation(state: Complex[], qubit: number, angle: number): Complex[] { return state.map((amp, idx) => { const bit = (idx >> qubit) & 1; const phase = bit === 0 ? -angle / 2 : angle / 2; return this.complexMult(amp, { re: Math.cos(phase), im: Math.sin(phase) }); }); } private applyCNOT(state: Complex[], control: number, target: number): Complex[] { const newState = [...state]; const controlMask = 1 << control; const targetMask = 1 << target; for (let idx = 0; idx < state.length; idx++) { if ((idx & controlMask) !== 0) { const flippedIdx = idx ^ targetMask; [newState[idx], newState[flippedIdx]] = [newState[flippedIdx], newState[idx]]; } } return newState; } private applyPauliX(state: Complex[], qubit: number): Complex[] { const newState = [...state]; const mask = 1 << qubit; for (let idx = 0; idx < state.length; idx++) { const flippedIdx = idx ^ mask; if (idx < flippedIdx) { [newState[idx], newState[flippedIdx]] = [newState[flippedIdx], newState[idx]]; } } return newState; } private applyPauliY(state: Complex[], qubit: number): Complex[] { const newState = [...state]; const mask = 1 << qubit; for (let idx = 0; idx < state.length; idx++) { const bit = (idx >> qubit) & 1; const flippedIdx = idx ^ mask; const phase = { re: 0, im: bit === 0 ? -1 : 1 }; if (idx < flippedIdx) { [newState[idx], newState[flippedIdx]] = [ this.complexMult(newState[flippedIdx], phase), this.complexMult(newState[idx], this.complexConj(phase)) ]; } } return newState; } private applyPauliZ(state: Complex[], qubit: number): Complex[] { return state.map((amp, idx) => { const bit = (idx >> qubit) & 1; return bit === 1 ? this.complexScale(amp, -1) : amp; }); } private applySingleExcitation(state: Complex[], i: number, a: number, theta: number): Complex[] { // Simplified single excitation operator let result = [...state]; result = this.applyRyRotation(result, i, theta); result = this.applyCNOT(result, i, a); return result; } private applyDoubleExcitation( state: Complex[], i: number, j: number, a: number, b: number, theta: number ): Complex[] { // Simplified double excitation operator let result = [...state]; result = this.applyRyRotation(result, i, theta / 2); result = this.applyCNOT(result, i, j); result = this.applyCNOT(result, j, a); result = this.applyCNOT(result, a, b); return result; } // Adam optimizer private initializeAdamState(numParams: number): AdamState { return { m: Array(numParams).fill(0), v: Array(numParams).fill(0), beta1: 0.9, beta2: 0.999, epsilon: 1e-8 }; } private adamUpdate( params: number[], gradients: number[], state: AdamState, iteration: number ): number[] { const { m, v, beta1, beta2, epsilon } = state; const t = iteration + 1; return params.map((p, i) => { m[i] = beta1 * m[i] + (1 - beta1) * gradients[i]; v[i] = beta2 * v[i] + (1 - beta2) * gradients[i] ** 2; const mHat = m[i] / (1 - Math.pow(beta1, t)); const vHat = v[i] / (1 - Math.pow(beta2, t)); return p - this.config.learningRate * mHat / (Math.sqrt(vHat) + epsilon); }); } private cobylaUpdate(params: number[], gradients: number[]): number[] { // Simplified COBYLA-like update return params.map((p, i) => p - this.config.learningRate * gradients[i]); } // Complex number helpers private complexAdd(a: Complex, b: Complex): Complex { return { re: a.re + b.re, im: a.im + b.im }; } private complexMult(a: Complex, b: Complex): Complex { return { re: a.re * b.re - a.im * b.im, im: a.re * b.im + a.im * b.re }; } private complexScale(a: Complex, scalar: number): Complex { return { re: a.re * scalar, im: a.im * scalar }; } private complexConj(a: Complex): Complex { return { re: a.re, im: -a.im }; } } interface AdamState { m: number[]; v: number[]; beta1: number; beta2: number; epsilon: number; } /** * Create Hamiltonian for common problems */ export function createIsingHamiltonian(couplings: number[][], fields: number[]): Hamiltonian { const pauliStrings: PauliString[] = []; // Add ZZ coupling terms for (let i = 0; i < couplings.length; i++) { for (let j = i + 1; j < couplings[i].length; j++) { if (couplings[i][j] !== 0) { const pauli = 'I'.repeat(i) + 'Z' + 'I'.repeat(j - i - 1) + 'Z' + 'I'.repeat(couplings.length - j - 1); pauliStrings.push({ pauli, coefficient: couplings[i][j] }); } } } // Add Z field terms fields.forEach((field, i) => { if (field !== 0) { const pauli = 'I'.repeat(i) + 'Z' + 'I'.repeat(fields.length - i - 1); pauliStrings.push({ pauli, coefficient: field }); } }); return { pauliStrings }; }